Molecule SMILES: CC1C[NH2+]C1(C)C([O-])=O
Rotational constants A, B, C (GHz): 2.26861, 1.41401, 1.20496
Dipole moment mu (Debye): 4.9906
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1151.2137
Zero-point vibrational energy (Hartree): 0.170779
Internal energy at 0 K (Hartree): -440.313686
Internal energy at 298.15 K (Hartree): -440.304428
Enthalpy at 298.15 K (Hartree): -440.303484
Free energy at 298.15 K (Hartree): -440.347633
Heat capacity at 298.15 K (cal/mol K): 34.656
Atomization energy at 0 K (kcal/mol): -1893.2147332881
Atomization energy at 298.15 K (kcal/mol): -1905.1800749001
Atomization enthalpy at 298.15 K (kcal/mol): -1916.4419789231
Atomization free energy at 298.15 K (kcal/mol): -1758.0122716571