Molecule SMILES: C[NH2+]C1(C)CC1C([O-])=O
Rotational constants A, B, C (GHz): 2.37606, 1.31316, 1.04895
Dipole moment mu (Debye): 6.3774
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1226.832
Zero-point vibrational energy (Hartree): 0.170518
Internal energy at 0 K (Hartree): -440.309183
Internal energy at 298.15 K (Hartree): -440.299824
Enthalpy at 298.15 K (Hartree): -440.298879
Free energy at 298.15 K (Hartree): -440.343147
Heat capacity at 298.15 K (cal/mol K): 35.138
Atomization energy at 0 K (kcal/mol): -1890.3890602611
Atomization energy at 298.15 K (kcal/mol): -1902.2910234641
Atomization enthalpy at 298.15 K (kcal/mol): -1913.552299978
Atomization free energy at 298.15 K (kcal/mol): -1755.1972662831