Molecule SMILES: CC(=O)C12CC1OC2
Rotational constants A, B, C (GHz): 3.87553, 1.74506, 1.35894
Dipole moment mu (Debye): 1.8846
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 908.5206
Zero-point vibrational energy (Hartree): 0.12905
Internal energy at 0 K (Hartree): -383.715667
Internal energy at 298.15 K (Hartree): -383.708041
Enthalpy at 298.15 K (Hartree): -383.707097
Free energy at 298.15 K (Hartree): -383.747879
Heat capacity at 298.15 K (cal/mol K): 28.013
Atomization energy at 0 K (kcal/mol): -1571.0898907371
Atomization energy at 298.15 K (kcal/mol): -1580.525116061
Atomization enthalpy at 298.15 K (kcal/mol): -1589.415663573
Atomization free energy at 298.15 K (kcal/mol): -1464.290368973