Molecule SMILES: OC1CC=CC1C=O
Rotational constants A, B, C (GHz): 3.41711, 1.8626, 1.42697
Dipole moment mu (Debye): 2.7627
Isotropic polarizability alpha (Bohr^3): 65.75
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 882.6053
Zero-point vibrational energy (Hartree): 0.130136
Internal energy at 0 K (Hartree): -383.754903
Internal energy at 298.15 K (Hartree): -383.74738
Enthalpy at 298.15 K (Hartree): -383.746436
Free energy at 298.15 K (Hartree): -383.78705
Heat capacity at 298.15 K (cal/mol K): 27.808
Atomization energy at 0 K (kcal/mol): -1595.7108338611
Atomization energy at 298.15 K (kcal/mol): -1605.210692612
Atomization enthalpy at 298.15 K (kcal/mol): -1614.101240124
Atomization free energy at 298.15 K (kcal/mol): -1488.8705240121