Molecule SMILES: CC1[NH2+]CC1C([O-])=O
Rotational constants A, B, C (GHz): 3.00941, 1.83101, 1.54953
Dipole moment mu (Debye): 5.4656
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 892.0431
Zero-point vibrational energy (Hartree): 0.143549
Internal energy at 0 K (Hartree): -401.016892
Internal energy at 298.15 K (Hartree): -401.009349
Enthalpy at 298.15 K (Hartree): -401.008405
Free energy at 298.15 K (Hartree): -401.048682
Heat capacity at 298.15 K (cal/mol K): 28.369
Atomization energy at 0 K (kcal/mol): -1611.164498004
Atomization energy at 298.15 K (kcal/mol): -1621.5397318101
Atomization enthalpy at 298.15 K (kcal/mol): -1631.023275327
Atomization free energy at 298.15 K (kcal/mol): -1497.1065796371