Molecule SMILES: CC1C2CC1(CC=O)C2
Rotational constants A, B, C (GHz): 3.18507, 1.04015, 0.92655
Dipole moment mu (Debye): 2.8201
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1342.0579
Zero-point vibrational energy (Hartree): 0.181559
Internal energy at 0 K (Hartree): -387.054416
Internal energy at 298.15 K (Hartree): -387.04543
Enthalpy at 298.15 K (Hartree): -387.044486
Free energy at 298.15 K (Hartree): -387.089034
Heat capacity at 298.15 K (cal/mol K): 33.673
Atomization energy at 0 K (kcal/mol): -2015.8004989651
Atomization energy at 298.15 K (kcal/mol): -2028.8263307871
Atomization enthalpy at 298.15 K (kcal/mol): -2040.681230815
Atomization free energy at 298.15 K (kcal/mol): -1874.8977455781