Molecule SMILES: CC1CC11CC(O1)C=O
Rotational constants A, B, C (GHz): 4.72582, 0.85816, 0.81589
Dipole moment mu (Debye): 3.0209
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1445.7881
Zero-point vibrational energy (Hartree): 0.156507
Internal energy at 0 K (Hartree): -423.001806
Internal energy at 298.15 K (Hartree): -422.992592
Enthalpy at 298.15 K (Hartree): -422.991647
Free energy at 298.15 K (Hartree): -423.036693
Heat capacity at 298.15 K (cal/mol K): 33.431
Atomization energy at 0 K (kcal/mol): -1846.4540176261
Atomization energy at 298.15 K (kcal/mol): -1857.5590443991
Atomization enthalpy at 298.15 K (kcal/mol): -1868.227324908
Atomization free energy at 298.15 K (kcal/mol): -1718.8350022601