Molecule SMILES: CC1CC2(CCC12)C=O
Rotational constants A, B, C (GHz): 2.53697, 1.40478, 1.0687
Dipole moment mu (Debye): 2.7956
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1202.3849
Zero-point vibrational energy (Hartree): 0.182103
Internal energy at 0 K (Hartree): -387.082064
Internal energy at 298.15 K (Hartree): -387.073233
Enthalpy at 298.15 K (Hartree): -387.072289
Free energy at 298.15 K (Hartree): -387.115779
Heat capacity at 298.15 K (cal/mol K): 33.603
Atomization energy at 0 K (kcal/mol): -2033.1498677971
Atomization energy at 298.15 K (kcal/mol): -2046.2729635141
Atomization enthalpy at 298.15 K (kcal/mol): -2058.127863542
Atomization free energy at 298.15 K (kcal/mol): -1891.680473783