Molecule SMILES: CC12[NH2+]CC1C2C([O-])=O
Rotational constants A, B, C (GHz): 2.72367, 1.35307, 1.20069
Dipole moment mu (Debye): 6.6605
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1107.7759
Zero-point vibrational energy (Hartree): 0.148448
Internal energy at 0 K (Hartree): -439.083558
Internal energy at 298.15 K (Hartree): -439.07548
Enthalpy at 298.15 K (Hartree): -439.074536
Free energy at 298.15 K (Hartree): -439.116188
Heat capacity at 298.15 K (cal/mol K): 30.982
Atomization energy at 0 K (kcal/mol): -1749.1499620501
Atomization energy at 298.15 K (kcal/mol): -1760.0786587941
Atomization enthalpy at 298.15 K (kcal/mol): -1770.1545708071
Atomization free energy at 298.15 K (kcal/mol): -1626.4920328381