Molecule SMILES: COC(=O)C1C2CC1C2
Rotational constants A, B, C (GHz): 3.84355, 1.12009, 1.00822
Dipole moment mu (Debye): 1.773
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1241.2252
Zero-point vibrational energy (Hartree): 0.159568
Internal energy at 0 K (Hartree): -423.00362
Internal energy at 298.15 K (Hartree): -422.99519
Enthalpy at 298.15 K (Hartree): -422.994246
Free energy at 298.15 K (Hartree): -423.038082
Heat capacity at 298.15 K (cal/mol K): 30.902
Atomization energy at 0 K (kcal/mol): -1847.5923189521
Atomization energy at 298.15 K (kcal/mol): -1859.189312781
Atomization enthalpy at 298.15 K (kcal/mol): -1869.858220799
Atomization free energy at 298.15 K (kcal/mol): -1719.706612261