Molecule SMILES: OC(CC1C[NH2+]1)C([O-])=O
Rotational constants A, B, C (GHz): 2.88868, 1.15342, 0.88746
Dipole moment mu (Debye): 6.2963
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1284.2261
Zero-point vibrational energy (Hartree): 0.147831
Internal energy at 0 K (Hartree): -476.235742
Internal energy at 298.15 K (Hartree): -476.227197
Enthalpy at 298.15 K (Hartree): -476.226253
Free energy at 298.15 K (Hartree): -476.269393
Heat capacity at 298.15 K (cal/mol K): 31.956
Atomization energy at 0 K (kcal/mol): -1707.9709389431
Atomization energy at 298.15 K (kcal/mol): -1718.6059614751
Atomization enthalpy at 298.15 K (kcal/mol): -1728.681873488
Atomization free energy at 298.15 K (kcal/mol): -1585.697672748