Molecule SMILES: CC(CC([O-])=O)C1C[NH2+]1
Rotational constants A, B, C (GHz): 3.9542, 0.80538, 0.74832
Dipole moment mu (Debye): 18.4383
Isotropic polarizability alpha (Bohr^3): 88.22
HOMO energy (Hartree): -0.1484
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.1159
Electronic spatial extent r2 (Bohr^2): 1534.6953
Zero-point vibrational energy (Hartree): 0.168641
Internal energy at 0 K (Hartree): -440.214131
Internal energy at 298.15 K (Hartree): -440.204251
Enthalpy at 298.15 K (Hartree): -440.203307
Free energy at 298.15 K (Hartree): -440.249794
Heat capacity at 298.15 K (cal/mol K): 36.059
Atomization energy at 0 K (kcal/mol): -1830.7430747931
Atomization energy at 298.15 K (kcal/mol): -1842.318105807
Atomization enthalpy at 298.15 K (kcal/mol): -1853.58000983
Atomization free energy at 298.15 K (kcal/mol): -1696.6174186061