Molecule SMILES: CC12CC1CC=CC2=O
Rotational constants A, B, C (GHz): 2.33767, 1.87858, 1.21765
Dipole moment mu (Debye): 3.6443
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1058.829
Zero-point vibrational energy (Hartree): 0.160256
Internal energy at 0 K (Hartree): -385.925504
Internal energy at 298.15 K (Hartree): -385.917451
Enthalpy at 298.15 K (Hartree): -385.916507
Free energy at 298.15 K (Hartree): -385.957765
Heat capacity at 298.15 K (cal/mol K): 31.647
Atomization energy at 0 K (kcal/mol): -1935.2496786711
Atomization energy at 298.15 K (kcal/mol): -1947.0838709021
Atomization enthalpy at 298.15 K (kcal/mol): -1957.75277892
Atomization free energy at 298.15 K (kcal/mol): -1806.2388483431