Molecule SMILES: OC1C(=O)CC=C1C=O
Rotational constants A, B, C (GHz): 3.16615, 1.24105, 0.92311
Dipole moment mu (Debye): 2.516
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.074
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1183.6129
Zero-point vibrational energy (Hartree): 0.110784
Internal energy at 0 K (Hartree): -457.794666
Internal energy at 298.15 K (Hartree): -457.786267
Enthalpy at 298.15 K (Hartree): -457.785322
Free energy at 298.15 K (Hartree): -457.828219
Heat capacity at 298.15 K (cal/mol K): 30.087
Atomization energy at 0 K (kcal/mol): -1580.4811904311
Atomization energy at 298.15 K (kcal/mol): -1588.5427985541
Atomization enthalpy at 298.15 K (kcal/mol): -1596.839095043
Atomization free energy at 298.15 K (kcal/mol): -1478.510977931