Molecule SMILES: CC1(C2C[NH+]1C2)C([O-])=O
Rotational constants A, B, C (GHz): 2.79344, 1.58482, 1.32852
Dipole moment mu (Debye): 9.7651
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.1945
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1010.8912
Zero-point vibrational energy (Hartree): 0.148034
Internal energy at 0 K (Hartree): -439.005711
Internal energy at 298.15 K (Hartree): -438.997673
Enthalpy at 298.15 K (Hartree): -438.996729
Free energy at 298.15 K (Hartree): -439.038349
Heat capacity at 298.15 K (cal/mol K): 30.893
Atomization energy at 0 K (kcal/mol): -1700.3002689271
Atomization energy at 298.15 K (kcal/mol): -1711.2540660311
Atomization enthalpy at 298.15 K (kcal/mol): -1721.3299780441
Atomization free energy at 298.15 K (kcal/mol): -1577.6473597871