Molecule SMILES: OC1C2CC(OC12)C=O
Rotational constants A, B, C (GHz): 3.78031, 1.22561, 1.1856
Dipole moment mu (Debye): 1.8421
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1073.7798
Zero-point vibrational energy (Hartree): 0.135567
Internal energy at 0 K (Hartree): -458.944915
Internal energy at 298.15 K (Hartree): -458.937024
Enthalpy at 298.15 K (Hartree): -458.936079
Free energy at 298.15 K (Hartree): -458.97769
Heat capacity at 298.15 K (cal/mol K): 29.804
Atomization energy at 0 K (kcal/mol): -1674.4211702581
Atomization energy at 298.15 K (kcal/mol): -1684.5786584411
Atomization enthalpy at 298.15 K (kcal/mol): -1694.0609469401
Atomization free energy at 298.15 K (kcal/mol): -1558.591793984