Molecule SMILES: COC12CC(CC1)C2=O
Rotational constants A, B, C (GHz): 2.52841, 1.59411, 1.32459
Dipole moment mu (Debye): 2.4524
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1052.8829
Zero-point vibrational energy (Hartree): 0.159702
Internal energy at 0 K (Hartree): -423.020258
Internal energy at 298.15 K (Hartree): -423.011981
Enthalpy at 298.15 K (Hartree): -423.011037
Free energy at 298.15 K (Hartree): -423.053138
Heat capacity at 298.15 K (cal/mol K): 31.501
Atomization energy at 0 K (kcal/mol): -1858.0328136941
Atomization energy at 298.15 K (kcal/mol): -1869.7258164001
Atomization enthalpy at 298.15 K (kcal/mol): -1880.394724418
Atomization free energy at 298.15 K (kcal/mol): -1729.1543877651