Molecule SMILES: COC1(C)C2CC2C1=O
Rotational constants A, B, C (GHz): 2.25916, 1.57508, 1.38517
Dipole moment mu (Debye): 2.183
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1065.6715
Zero-point vibrational energy (Hartree): 0.157193
Internal energy at 0 K (Hartree): -423.007368
Internal energy at 298.15 K (Hartree): -422.998236
Enthalpy at 298.15 K (Hartree): -422.997292
Free energy at 298.15 K (Hartree): -423.041038
Heat capacity at 298.15 K (cal/mol K): 33.876
Atomization energy at 0 K (kcal/mol): -1849.9442226841
Atomization energy at 298.15 K (kcal/mol): -1861.1007051951
Atomization enthalpy at 298.15 K (kcal/mol): -1871.769613213
Atomization free energy at 298.15 K (kcal/mol): -1721.561528865