Molecule SMILES: COC1C2CC(=O)C12C
Rotational constants A, B, C (GHz): 2.51074, 1.34137, 1.14259
Dipole moment mu (Debye): 4.0507
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1179.629
Zero-point vibrational energy (Hartree): 0.157083
Internal energy at 0 K (Hartree): -423.010353
Internal energy at 298.15 K (Hartree): -423.001075
Enthalpy at 298.15 K (Hartree): -423.000131
Free energy at 298.15 K (Hartree): -423.044538
Heat capacity at 298.15 K (cal/mol K): 33.749
Atomization energy at 0 K (kcal/mol): -1851.8173370491
Atomization energy at 298.15 K (kcal/mol): -1862.8822032461
Atomization enthalpy at 298.15 K (kcal/mol): -1873.551111264
Atomization free energy at 298.15 K (kcal/mol): -1723.7578103651