Molecule SMILES: COC12CC1CCC2=O
Rotational constants A, B, C (GHz): 2.62461, 1.60494, 1.15346
Dipole moment mu (Debye): 2.7507
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1103.7154
Zero-point vibrational energy (Hartree): 0.15912
Internal energy at 0 K (Hartree): -423.035588
Internal energy at 298.15 K (Hartree): -423.027107
Enthalpy at 298.15 K (Hartree): -423.026163
Free energy at 298.15 K (Hartree): -423.068559
Heat capacity at 298.15 K (cal/mol K): 32.216
Atomization energy at 0 K (kcal/mol): -1867.6525266641
Atomization energy at 298.15 K (kcal/mol): -1879.2175175341
Atomization enthalpy at 298.15 K (kcal/mol): -1889.886425552
Atomization free energy at 298.15 K (kcal/mol): -1738.831204054