Molecule SMILES: CC12CCC1CCC2=O
Rotational constants A, B, C (GHz): 2.09119, 1.84743, 1.36359
Dipole moment mu (Debye): 2.7494
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1063.9668
Zero-point vibrational energy (Hartree): 0.183286
Internal energy at 0 K (Hartree): -387.123147
Internal energy at 298.15 K (Hartree): -387.11468
Enthalpy at 298.15 K (Hartree): -387.113736
Free energy at 298.15 K (Hartree): -387.156196
Heat capacity at 298.15 K (cal/mol K): 33.034
Atomization energy at 0 K (kcal/mol): -2058.9298200441
Atomization energy at 298.15 K (kcal/mol): -2072.2813290371
Atomization enthalpy at 298.15 K (kcal/mol): -2084.136229065
Atomization free energy at 298.15 K (kcal/mol): -1917.0425050361