Molecule SMILES: CC1CCCCC1=O
Rotational constants A, B, C (GHz): 2.86462, 1.98627, 1.28715
Dipole moment mu (Debye): 2.8632
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 994.0905
Zero-point vibrational energy (Hartree): 0.178537
Internal energy at 0 K (Hartree): -349.05524
Internal energy at 298.15 K (Hartree): -349.047299
Enthalpy at 298.15 K (Hartree): -349.046355
Free energy at 298.15 K (Hartree): -349.087361
Heat capacity at 298.15 K (cal/mol K): 30.524
Atomization energy at 0 K (kcal/mol): -1920.1656173291
Atomization energy at 298.15 K (kcal/mol): -1932.9580158031
Atomization enthalpy at 298.15 K (kcal/mol): -1944.220547335
Atomization free energy at 298.15 K (kcal/mol): -1786.823092374