Molecule SMILES: ON=C1C2CC1C2O
Rotational constants A, B, C (GHz): 3.34527, 1.82238, 1.45502
Dipole moment mu (Debye): 1.1243
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 875.438
Zero-point vibrational energy (Hartree): 0.11863
Internal energy at 0 K (Hartree): -399.69203
Internal energy at 298.15 K (Hartree): -399.684932
Enthalpy at 298.15 K (Hartree): -399.683988
Free energy at 298.15 K (Hartree): -399.723226
Heat capacity at 298.15 K (cal/mol K): 27.515
Atomization energy at 0 K (kcal/mol): -1407.65328916
Atomization energy at 298.15 K (kcal/mol): -1416.530658983
Atomization enthalpy at 298.15 K (kcal/mol): -1424.82821049
Atomization free energy at 298.15 K (kcal/mol): -1306.593592219