Molecule SMILES: COC1C2CC(=O)C12
Rotational constants A, B, C (GHz): 3.3619, 1.80113, 1.48269
Dipole moment mu (Debye): 3.0858
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 892.3427
Zero-point vibrational energy (Hartree): 0.129563
Internal energy at 0 K (Hartree): -383.716027
Internal energy at 298.15 K (Hartree): -383.708514
Enthalpy at 298.15 K (Hartree): -383.70757
Free energy at 298.15 K (Hartree): -383.748174
Heat capacity at 298.15 K (cal/mol K): 27.614
Atomization energy at 0 K (kcal/mol): -1571.3157939771
Atomization energy at 298.15 K (kcal/mol): -1580.821927818
Atomization enthalpy at 298.15 K (kcal/mol): -1589.71247533
Atomization free energy at 298.15 K (kcal/mol): -1464.475484128