Molecule SMILES: CC1CC11CCC1=O
Rotational constants A, B, C (GHz): 3.38903, 1.65662, 1.36151
Dipole moment mu (Debye): 2.9452
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 975.5018
Zero-point vibrational energy (Hartree): 0.152789
Internal energy at 0 K (Hartree): -347.809434
Internal energy at 298.15 K (Hartree): -347.801355
Enthalpy at 298.15 K (Hartree): -347.800411
Free energy at 298.15 K (Hartree): -347.842032
Heat capacity at 298.15 K (cal/mol K): 30.04
Atomization energy at 0 K (kcal/mol): -1766.2627599891
Atomization energy at 298.15 K (kcal/mol): -1777.1914567331
Atomization enthalpy at 298.15 K (kcal/mol): -1787.267996255
Atomization free energy at 298.15 K (kcal/mol): -1646.5905185991