Molecule SMILES: COC1CC1C(C)=O
Rotational constants A, B, C (GHz): 3.57766, 1.36108, 1.25459
Dipole moment mu (Debye): 2.8099
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1072.2205
Zero-point vibrational energy (Hartree): 0.150964
Internal energy at 0 K (Hartree): -384.935122
Internal energy at 298.15 K (Hartree): -384.926015
Enthalpy at 298.15 K (Hartree): -384.925071
Free energy at 298.15 K (Hartree): -384.969537
Heat capacity at 298.15 K (cal/mol K): 31.835
Atomization energy at 0 K (kcal/mol): -1708.457258418
Atomization energy at 298.15 K (kcal/mol): -1718.7402484011
Atomization enthalpy at 298.15 K (kcal/mol): -1728.816787923
Atomization free energy at 298.15 K (kcal/mol): -1589.669177209