Molecule SMILES: COC1(CC1C=O)C=O
Rotational constants A, B, C (GHz): 2.67436, 1.09073, 0.95734
Dipole moment mu (Debye): 3.6961
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1273.736
Zero-point vibrational energy (Hartree): 0.132095
Internal energy at 0 K (Hartree): -458.953032
Internal energy at 298.15 K (Hartree): -458.943541
Enthalpy at 298.15 K (Hartree): -458.942597
Free energy at 298.15 K (Hartree): -458.987798
Heat capacity at 298.15 K (cal/mol K): 33.238
Atomization energy at 0 K (kcal/mol): -1679.5146608111
Atomization energy at 298.15 K (kcal/mol): -1688.6681345941
Atomization enthalpy at 298.15 K (kcal/mol): -1698.151050602
Atomization free energy at 298.15 K (kcal/mol): -1564.9346549561