Molecule SMILES: C[NH+]1CC(C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.93229, 1.5814, 1.37826
Dipole moment mu (Debye): 11.7255
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.1772
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 931.1771
Zero-point vibrational energy (Hartree): 0.143771
Internal energy at 0 K (Hartree): -400.962216
Internal energy at 298.15 K (Hartree): -400.954534
Enthalpy at 298.15 K (Hartree): -400.95359
Free energy at 298.15 K (Hartree): -400.994963
Heat capacity at 298.15 K (cal/mol K): 28.223
Atomization energy at 0 K (kcal/mol): -1576.8548159201
Atomization energy at 298.15 K (kcal/mol): -1587.1428259751
Atomization enthalpy at 298.15 K (kcal/mol): -1596.626369492
Atomization free energy at 298.15 K (kcal/mol): -1463.397423666