Molecule SMILES: CC12CC(C1)C(=O)C2
Rotational constants A, B, C (GHz): 4.13178, 1.77327, 1.55827
Dipole moment mu (Debye): 3.1833
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 876.2447
Zero-point vibrational energy (Hartree): 0.154909
Internal energy at 0 K (Hartree): -347.823449
Internal energy at 298.15 K (Hartree): -347.816499
Enthalpy at 298.15 K (Hartree): -347.815555
Free energy at 298.15 K (Hartree): -347.854176
Heat capacity at 298.15 K (cal/mol K): 27.992
Atomization energy at 0 K (kcal/mol): -1775.057298624
Atomization energy at 298.15 K (kcal/mol): -1786.6944530291
Atomization enthalpy at 298.15 K (kcal/mol): -1796.770992551
Atomization free energy at 298.15 K (kcal/mol): -1654.2109878951