Molecule SMILES: CC1CC([NH2+]1)C([O-])=O
Rotational constants A, B, C (GHz): 5.13876, 1.24194, 1.11733
Dipole moment mu (Debye): 5.4431
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1076.7293
Zero-point vibrational energy (Hartree): 0.143025
Internal energy at 0 K (Hartree): -401.021981
Internal energy at 298.15 K (Hartree): -401.01417
Enthalpy at 298.15 K (Hartree): -401.013226
Free energy at 298.15 K (Hartree): -401.054659
Heat capacity at 298.15 K (cal/mol K): 28.653
Atomization energy at 0 K (kcal/mol): -1614.357891305
Atomization energy at 298.15 K (kcal/mol): -1624.5649526991
Atomization enthalpy at 298.15 K (kcal/mol): -1634.048496216
Atomization free energy at 298.15 K (kcal/mol): -1500.85720093