Molecule SMILES: CC12CC1CCC2C=O
Rotational constants A, B, C (GHz): 2.40934, 1.45138, 1.09022
Dipole moment mu (Debye): 2.8929
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1182.9385
Zero-point vibrational energy (Hartree): 0.182609
Internal energy at 0 K (Hartree): -387.110884
Internal energy at 298.15 K (Hartree): -387.102075
Enthalpy at 298.15 K (Hartree): -387.101131
Free energy at 298.15 K (Hartree): -387.144637
Heat capacity at 298.15 K (cal/mol K): 33.678
Atomization energy at 0 K (kcal/mol): -2051.2346771771
Atomization energy at 298.15 K (kcal/mol): -2064.3715780921
Atomization enthalpy at 298.15 K (kcal/mol): -2076.22647812
Atomization free energy at 298.15 K (kcal/mol): -1909.7891285051