Molecule SMILES: CC1[NH2+]CC1(C)C([O-])=O
Rotational constants A, B, C (GHz): 2.43772, 1.45774, 1.17725
Dipole moment mu (Debye): 5.4829
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1134.829
Zero-point vibrational energy (Hartree): 0.171093
Internal energy at 0 K (Hartree): -440.308636
Internal energy at 298.15 K (Hartree): -440.299626
Enthalpy at 298.15 K (Hartree): -440.298682
Free energy at 298.15 K (Hartree): -440.341908
Heat capacity at 298.15 K (cal/mol K): 34.436
Atomization energy at 0 K (kcal/mol): -1890.0458128381
Atomization energy at 298.15 K (kcal/mol): -1902.1667766821
Atomization enthalpy at 298.15 K (kcal/mol): -1913.428680705
Atomization free energy at 298.15 K (kcal/mol): -1754.4197826321