Molecule SMILES: CC1OC(=O)C=CC1O
Rotational constants A, B, C (GHz): 2.53373, 1.52674, 1.10965
Dipole moment mu (Debye): 3.4288
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1102.0128
Zero-point vibrational energy (Hartree): 0.135895
Internal energy at 0 K (Hartree): -459.007072
Internal energy at 298.15 K (Hartree): -458.998684
Enthalpy at 298.15 K (Hartree): -458.99774
Free energy at 298.15 K (Hartree): -459.040025
Heat capacity at 298.15 K (cal/mol K): 31.5
Atomization energy at 0 K (kcal/mol): -1713.4252471711
Atomization energy at 298.15 K (kcal/mol): -1723.270863381
Atomization enthalpy at 298.15 K (kcal/mol): -1732.753779389
Atomization free energy at 298.15 K (kcal/mol): -1597.7075674991