Molecule SMILES: COC12CC(O)(C1)C2=O
Rotational constants A, B, C (GHz): 3.0369, 1.32236, 1.12127
Dipole moment mu (Debye): 1.1742
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1117.2375
Zero-point vibrational energy (Hartree): 0.133543
Internal energy at 0 K (Hartree): -458.914072
Internal energy at 298.15 K (Hartree): -458.90501
Enthalpy at 298.15 K (Hartree): -458.904066
Free energy at 298.15 K (Hartree): -458.948176
Heat capacity at 298.15 K (cal/mol K): 32.648
Atomization energy at 0 K (kcal/mol): -1655.0669101711
Atomization energy at 298.15 K (kcal/mol): -1664.489585315
Atomization enthalpy at 298.15 K (kcal/mol): -1673.972501323
Atomization free energy at 298.15 K (kcal/mol): -1540.0714933581