Molecule SMILES: COC1CC(=O)CC1C
Rotational constants A, B, C (GHz): 2.54755, 1.21193, 0.93324
Dipole moment mu (Debye): 2.5427
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1316.4162
Zero-point vibrational energy (Hartree): 0.181171
Internal energy at 0 K (Hartree): -424.254553
Internal energy at 298.15 K (Hartree): -424.245029
Enthalpy at 298.15 K (Hartree): -424.244085
Free energy at 298.15 K (Hartree): -424.289173
Heat capacity at 298.15 K (cal/mol K): 35.214
Atomization energy at 0 K (kcal/mol): -2004.712414935
Atomization energy at 298.15 K (kcal/mol): -2017.400019406
Atomization enthalpy at 298.15 K (kcal/mol): -2029.254919434
Atomization free energy at 298.15 K (kcal/mol): -1863.5548928941