Molecule SMILES: CC1CCC11CC1C=O
Rotational constants A, B, C (GHz): 2.63901, 1.11428, 0.97831
Dipole moment mu (Debye): 3.4819
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1317.9607
Zero-point vibrational energy (Hartree): 0.181243
Internal energy at 0 K (Hartree): -387.084271
Internal energy at 298.15 K (Hartree): -387.075062
Enthalpy at 298.15 K (Hartree): -387.074118
Free energy at 298.15 K (Hartree): -387.118447
Heat capacity at 298.15 K (cal/mol K): 34.644
Atomization energy at 0 K (kcal/mol): -2034.5347801601
Atomization energy at 298.15 K (kcal/mol): -2047.4206774751
Atomization enthalpy at 298.15 K (kcal/mol): -2059.275577503
Atomization free energy at 298.15 K (kcal/mol): -1893.3546677951