Molecule SMILES: CC12COC1C=CCO2
Rotational constants A, B, C (GHz): 2.41255, 1.84145, 1.35584
Dipole moment mu (Debye): 2.0622
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1013.0391
Zero-point vibrational energy (Hartree): 0.159603
Internal energy at 0 K (Hartree): -423.011181
Internal energy at 298.15 K (Hartree): -423.003211
Enthalpy at 298.15 K (Hartree): -423.002267
Free energy at 298.15 K (Hartree): -423.043629
Heat capacity at 298.15 K (cal/mol K): 30.97
Atomization energy at 0 K (kcal/mol): -1852.3369145011
Atomization energy at 298.15 K (kcal/mol): -1864.2225624701
Atomization enthalpy at 298.15 K (kcal/mol): -1874.891470488
Atomization free energy at 298.15 K (kcal/mol): -1723.187404684