Molecule SMILES: COC12CC(C1)CC2=O
Rotational constants A, B, C (GHz): 2.57714, 1.69328, 1.28045
Dipole moment mu (Debye): 2.7235
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1043.5958
Zero-point vibrational energy (Hartree): 0.159678
Internal energy at 0 K (Hartree): -423.025888
Internal energy at 298.15 K (Hartree): -423.017832
Enthalpy at 298.15 K (Hartree): -423.016888
Free energy at 298.15 K (Hartree): -423.058398
Heat capacity at 298.15 K (cal/mol K): 31.264
Atomization energy at 0 K (kcal/mol): -1861.5656893641
Atomization energy at 298.15 K (kcal/mol): -1873.3973715591
Atomization enthalpy at 298.15 K (kcal/mol): -1884.066279577
Atomization free energy at 298.15 K (kcal/mol): -1732.4550851051