Molecule SMILES: COC12C=CC3C1OC23
Rotational constants A, B, C (GHz): 2.87367, 1.82768, 1.33952
Dipole moment mu (Debye): 2.447
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 966.6846
Zero-point vibrational energy (Hartree): 0.134954
Internal energy at 0 K (Hartree): -421.72822
Internal energy at 298.15 K (Hartree): -421.720841
Enthalpy at 298.15 K (Hartree): -421.719897
Free energy at 298.15 K (Hartree): -421.760028
Heat capacity at 298.15 K (cal/mol K): 29.114
Atomization energy at 0 K (kcal/mol): -1675.1189602661
Atomization energy at 298.15 K (kcal/mol): -1685.598360566
Atomization enthalpy at 298.15 K (kcal/mol): -1695.081276574
Atomization free energy at 298.15 K (kcal/mol): -1558.938806461