Molecule SMILES: OC12CC(C3CC13)C2=O
Rotational constants A, B, C (GHz): 2.60038, 1.83409, 1.45422
Dipole moment mu (Debye): 1.9804
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 939.1978
Zero-point vibrational energy (Hartree): 0.136847
Internal energy at 0 K (Hartree): -421.799756
Internal energy at 298.15 K (Hartree): -421.792488
Enthalpy at 298.15 K (Hartree): -421.791544
Free energy at 298.15 K (Hartree): -421.83117
Heat capacity at 298.15 K (cal/mol K): 29.412
Atomization energy at 0 K (kcal/mol): -1720.0084440901
Atomization energy at 298.15 K (kcal/mol): -1730.5574978891
Atomization enthalpy at 298.15 K (kcal/mol): -1740.040413897
Atomization free energy at 298.15 K (kcal/mol): -1603.581051739