Molecule SMILES: CC12CC3CC1C3C2=O
Rotational constants A, B, C (GHz): 2.63239, 1.83527, 1.46035
Dipole moment mu (Debye): 3.0646
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 971.2383
Zero-point vibrational energy (Hartree): 0.16085
Internal energy at 0 K (Hartree): -385.883356
Internal energy at 298.15 K (Hartree): -385.875997
Enthalpy at 298.15 K (Hartree): -385.875053
Free energy at 298.15 K (Hartree): -385.914845
Heat capacity at 298.15 K (cal/mol K): 29.752
Atomization energy at 0 K (kcal/mol): -1908.8014293391
Atomization energy at 298.15 K (kcal/mol): -1921.0711128161
Atomization enthalpy at 298.15 K (kcal/mol): -1931.740020834
Atomization free energy at 298.15 K (kcal/mol): -1779.3061620631