Molecule SMILES: O=CCC12OC1CC=C2
Rotational constants A, B, C (GHz): 4.13841, 1.05309, 0.9319
Dipole moment mu (Debye): 3.1911
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1248.0815
Zero-point vibrational energy (Hartree): 0.13461
Internal energy at 0 K (Hartree): -421.823291
Internal energy at 298.15 K (Hartree): -421.815191
Enthalpy at 298.15 K (Hartree): -421.814246
Free energy at 298.15 K (Hartree): -421.856989
Heat capacity at 298.15 K (cal/mol K): 30.001
Atomization energy at 0 K (kcal/mol): -1734.776868405
Atomization energy at 298.15 K (kcal/mol): -1744.803834716
Atomization enthalpy at 298.15 K (kcal/mol): -1754.286123215
Atomization free energy at 298.15 K (kcal/mol): -1619.7827066101