Molecule SMILES: C1CC12COCC2=O
Rotational constants A, B, C (GHz): 3.10828, 2.24026, 1.49312
Dipole moment mu (Debye): 2.1211
Isotropic polarizability alpha (Bohr^3): 65.29
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 846.9471
Zero-point vibrational energy (Hartree): 0.130951
Internal energy at 0 K (Hartree): -383.748022
Internal energy at 298.15 K (Hartree): -383.740944
Enthalpy at 298.15 K (Hartree): -383.74
Free energy at 298.15 K (Hartree): -383.779458
Heat capacity at 298.15 K (cal/mol K): 26.572
Atomization energy at 0 K (kcal/mol): -1591.392944432
Atomization energy at 298.15 K (kcal/mol): -1601.172044688
Atomization enthalpy at 298.15 K (kcal/mol): -1610.0625922
Atomization free energy at 298.15 K (kcal/mol): -1484.106475684