Molecule SMILES: OC1COC(=O)C=CC1
Rotational constants A, B, C (GHz): 2.56496, 1.52555, 1.16392
Dipole moment mu (Debye): 4.2626
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1072.7067
Zero-point vibrational energy (Hartree): 0.136898
Internal energy at 0 K (Hartree): -458.99522
Internal energy at 298.15 K (Hartree): -458.987188
Enthalpy at 298.15 K (Hartree): -458.986244
Free energy at 298.15 K (Hartree): -459.028066
Heat capacity at 298.15 K (cal/mol K): 30.395
Atomization energy at 0 K (kcal/mol): -1705.9880105031
Atomization energy at 298.15 K (kcal/mol): -1716.057019917
Atomization enthalpy at 298.15 K (kcal/mol): -1725.539935925
Atomization free energy at 298.15 K (kcal/mol): -1590.203187368