Molecule SMILES: CC1=CC2OC1C2O
Rotational constants A, B, C (GHz): 4.40844, 1.66479, 1.53819
Dipole moment mu (Debye): 1.6859
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 874.527
Zero-point vibrational energy (Hartree): 0.130622
Internal energy at 0 K (Hartree): -383.696308
Internal energy at 298.15 K (Hartree): -383.689413
Enthalpy at 298.15 K (Hartree): -383.688469
Free energy at 298.15 K (Hartree): -383.72712
Heat capacity at 298.15 K (cal/mol K): 27.144
Atomization energy at 0 K (kcal/mol): -1558.941944006
Atomization energy at 298.15 K (kcal/mol): -1568.835878409
Atomization enthalpy at 298.15 K (kcal/mol): -1577.726425921
Atomization free energy at 298.15 K (kcal/mol): -1451.2639096421