Molecule SMILES: COC1CC2CC2C1=O
Rotational constants A, B, C (GHz): 2.4926, 1.543, 1.24255
Dipole moment mu (Debye): 2.1244
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1089.5042
Zero-point vibrational energy (Hartree): 0.159656
Internal energy at 0 K (Hartree): -423.033377
Internal energy at 298.15 K (Hartree): -423.024976
Enthalpy at 298.15 K (Hartree): -423.024032
Free energy at 298.15 K (Hartree): -423.066509
Heat capacity at 298.15 K (cal/mol K): 31.661
Atomization energy at 0 K (kcal/mol): -1866.265104265
Atomization energy at 298.15 K (kcal/mol): -1877.880295855
Atomization enthalpy at 298.15 K (kcal/mol): -1888.549203873
Atomization free energy at 298.15 K (kcal/mol): -1737.5448106041