Molecule SMILES: COC1CC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.60041, 1.42316, 1.08674
Dipole moment mu (Debye): 3.7521
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1165.9919
Zero-point vibrational energy (Hartree): 0.158033
Internal energy at 0 K (Hartree): -423.005406
Internal energy at 298.15 K (Hartree): -422.996788
Enthalpy at 298.15 K (Hartree): -422.995843
Free energy at 298.15 K (Hartree): -423.039626
Heat capacity at 298.15 K (cal/mol K): 31.892
Atomization energy at 0 K (kcal/mol): -1848.7130500261
Atomization energy at 298.15 K (kcal/mol): -1860.192072163
Atomization enthalpy at 298.15 K (kcal/mol): -1870.860352672
Atomization free energy at 298.15 K (kcal/mol): -1720.6754861571