Molecule SMILES: CC12CC1C=CC2=O
Rotational constants A, B, C (GHz): 2.75094, 2.70462, 1.63828
Dipole moment mu (Debye): 3.4153
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 809.7119
Zero-point vibrational energy (Hartree): 0.131116
Internal energy at 0 K (Hartree): -346.630031
Internal energy at 298.15 K (Hartree): -346.623006
Enthalpy at 298.15 K (Hartree): -346.622062
Free energy at 298.15 K (Hartree): -346.660953
Heat capacity at 298.15 K (cal/mol K): 27.114
Atomization energy at 0 K (kcal/mol): -1654.028382776
Atomization energy at 298.15 K (kcal/mol): -1663.841368518
Atomization enthalpy at 298.15 K (kcal/mol): -1672.73191603
Atomization free energy at 298.15 K (kcal/mol): -1546.6753980741