Molecule SMILES: OC12COC1C2CC=O
Rotational constants A, B, C (GHz): 3.35508, 0.95989, 0.84817
Dipole moment mu (Debye): 2.4979
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1345.3536
Zero-point vibrational energy (Hartree): 0.133456
Internal energy at 0 K (Hartree): -458.912099
Internal energy at 298.15 K (Hartree): -458.903317
Enthalpy at 298.15 K (Hartree): -458.902373
Free energy at 298.15 K (Hartree): -458.946713
Heat capacity at 298.15 K (cal/mol K): 31.699
Atomization energy at 0 K (kcal/mol): -1653.8288349141
Atomization energy at 298.15 K (kcal/mol): -1663.427212578
Atomization enthalpy at 298.15 K (kcal/mol): -1672.910128586
Atomization free energy at 298.15 K (kcal/mol): -1539.153447691