Molecule SMILES: OC1C2C3CC(=O)C2C13
Rotational constants A, B, C (GHz): 4.84581, 1.2137, 1.10536
Dipole moment mu (Debye): 3.2459
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1081.0035
Zero-point vibrational energy (Hartree): 0.137319
Internal energy at 0 K (Hartree): -421.804664
Internal energy at 298.15 K (Hartree): -421.797659
Enthalpy at 298.15 K (Hartree): -421.796715
Free energy at 298.15 K (Hartree): -421.835931
Heat capacity at 298.15 K (cal/mol K): 28.24
Atomization energy at 0 K (kcal/mol): -1723.0882582621
Atomization energy at 298.15 K (kcal/mol): -1733.8023469281
Atomization enthalpy at 298.15 K (kcal/mol): -1743.285262936
Atomization free energy at 298.15 K (kcal/mol): -1606.568622088