Molecule SMILES: COC1CC(C=O)C1C
Rotational constants A, B, C (GHz): 2.29708, 1.1655, 1.04276
Dipole moment mu (Debye): 3.7292
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1298.7182
Zero-point vibrational energy (Hartree): 0.180291
Internal energy at 0 K (Hartree): -424.21563
Internal energy at 298.15 K (Hartree): -424.205679
Enthalpy at 298.15 K (Hartree): -424.204735
Free energy at 298.15 K (Hartree): -424.250889
Heat capacity at 298.15 K (cal/mol K): 35.746
Atomization energy at 0 K (kcal/mol): -1980.287882128
Atomization energy at 298.15 K (kcal/mol): -1992.707540256
Atomization enthalpy at 298.15 K (kcal/mol): -2004.5624402841
Atomization free energy at 298.15 K (kcal/mol): -1839.531338338