Molecule SMILES: CC12OC1C1CC(=O)C21
Rotational constants A, B, C (GHz): 2.90862, 1.59143, 1.29022
Dipole moment mu (Debye): 3.7923
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1014.3919
Zero-point vibrational energy (Hartree): 0.134364
Internal energy at 0 K (Hartree): -421.789221
Internal energy at 298.15 K (Hartree): -421.781516
Enthalpy at 298.15 K (Hartree): -421.780571
Free energy at 298.15 K (Hartree): -421.821332
Heat capacity at 298.15 K (cal/mol K): 30.019
Atomization energy at 0 K (kcal/mol): -1713.3976367751
Atomization energy at 298.15 K (kcal/mol): -1723.672469141
Atomization enthalpy at 298.15 K (kcal/mol): -1733.15475764
Atomization free energy at 298.15 K (kcal/mol): -1597.4076181971