Molecule SMILES: O=CC1C2OC1C=C2
Rotational constants A, B, C (GHz): 5.30569, 1.52122, 1.49725
Dipole moment mu (Debye): 2.7196
Isotropic polarizability alpha (Bohr^3): 61.9
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 850.3597
Zero-point vibrational energy (Hartree): 0.107117
Internal energy at 0 K (Hartree): -382.48936
Internal energy at 298.15 K (Hartree): -382.483051
Enthalpy at 298.15 K (Hartree): -382.482107
Free energy at 298.15 K (Hartree): -382.520033
Heat capacity at 298.15 K (cal/mol K): 24.154
Atomization energy at 0 K (kcal/mol): -1429.422831388
Atomization energy at 298.15 K (kcal/mol): -1437.9073805771
Atomization enthalpy at 298.15 K (kcal/mol): -1445.611936079
Atomization free energy at 298.15 K (kcal/mol): -1335.0285350451