Molecule SMILES: CC[NH2+]C1(CC1)C([O-])=O
Rotational constants A, B, C (GHz): 2.46747, 1.18043, 0.91098
Dipole moment mu (Debye): 5.3076
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1344.4412
Zero-point vibrational energy (Hartree): 0.170388
Internal energy at 0 K (Hartree): -440.308067
Internal energy at 298.15 K (Hartree): -440.298536
Enthalpy at 298.15 K (Hartree): -440.297592
Free energy at 298.15 K (Hartree): -440.343084
Heat capacity at 298.15 K (cal/mol K): 35.085
Atomization energy at 0 K (kcal/mol): -1889.6887602171
Atomization energy at 298.15 K (kcal/mol): -1901.4827918721
Atomization enthalpy at 298.15 K (kcal/mol): -1912.7446958951
Atomization free energy at 298.15 K (kcal/mol): -1755.1577332161