Molecule SMILES: CC1CC1[NH2+]CC([O-])=O
Rotational constants A, B, C (GHz): 3.33663, 0.89236, 0.85853
Dipole moment mu (Debye): 5.2484
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1437.6025
Zero-point vibrational energy (Hartree): 0.170748
Internal energy at 0 K (Hartree): -440.301198
Internal energy at 298.15 K (Hartree): -440.29172
Enthalpy at 298.15 K (Hartree): -440.290776
Free energy at 298.15 K (Hartree): -440.336597
Heat capacity at 298.15 K (cal/mol K): 34.607
Atomization energy at 0 K (kcal/mol): -1885.3784008961
Atomization energy at 298.15 K (kcal/mol): -1897.2056905281
Atomization enthalpy at 298.15 K (kcal/mol): -1908.467594551
Atomization free energy at 298.15 K (kcal/mol): -1751.087082333