Molecule SMILES: CCC1CC11CCC1=O
Rotational constants A, B, C (GHz): 3.22269, 0.98589, 0.8758
Dipole moment mu (Debye): 2.9711
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1427.4355
Zero-point vibrational energy (Hartree): 0.181242
Internal energy at 0 K (Hartree): -387.097821
Internal energy at 298.15 K (Hartree): -387.088395
Enthalpy at 298.15 K (Hartree): -387.087451
Free energy at 298.15 K (Hartree): -387.132581
Heat capacity at 298.15 K (cal/mol K): 34.895
Atomization energy at 0 K (kcal/mol): -2043.0375271101
Atomization energy at 298.15 K (kcal/mol): -2055.7872549721
Atomization enthalpy at 298.15 K (kcal/mol): -2067.642155
Atomization free energy at 298.15 K (kcal/mol): -1902.2238800011