Molecule SMILES: CC1[NH2+]CC1CC([O-])=O
Rotational constants A, B, C (GHz): 3.68197, 0.95723, 0.87484
Dipole moment mu (Debye): 5.3533
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1372.584
Zero-point vibrational energy (Hartree): 0.172009
Internal energy at 0 K (Hartree): -440.328291
Internal energy at 298.15 K (Hartree): -440.31918
Enthalpy at 298.15 K (Hartree): -440.318236
Free energy at 298.15 K (Hartree): -440.362522
Heat capacity at 298.15 K (cal/mol K): 33.945
Atomization energy at 0 K (kcal/mol): -1902.3795022331
Atomization energy at 298.15 K (kcal/mol): -1914.4370876681
Atomization enthalpy at 298.15 K (kcal/mol): -1925.6989916911
Atomization free energy at 298.15 K (kcal/mol): -1767.3552531581