Molecule SMILES: CC1(C)C[NH2+]C1C([O-])=O
Rotational constants A, B, C (GHz): 2.39646, 1.39053, 1.16069
Dipole moment mu (Debye): 4.9841
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1157.4358
Zero-point vibrational energy (Hartree): 0.170693
Internal energy at 0 K (Hartree): -440.312157
Internal energy at 298.15 K (Hartree): -440.302945
Enthalpy at 298.15 K (Hartree): -440.302001
Free energy at 298.15 K (Hartree): -440.346139
Heat capacity at 298.15 K (cal/mol K): 34.572
Atomization energy at 0 K (kcal/mol): -1892.2552720271
Atomization energy at 298.15 K (kcal/mol): -1904.2494790531
Atomization enthalpy at 298.15 K (kcal/mol): -1915.511383076
Atomization free energy at 298.15 K (kcal/mol): -1757.074773211