Molecule SMILES: CC1CCCC(=O)C1
Rotational constants A, B, C (GHz): 3.07678, 1.7087, 1.19422
Dipole moment mu (Debye): 3.0055
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1046.8082
Zero-point vibrational energy (Hartree): 0.178241
Internal energy at 0 K (Hartree): -349.054934
Internal energy at 298.15 K (Hartree): -349.04698
Enthalpy at 298.15 K (Hartree): -349.046036
Free energy at 298.15 K (Hartree): -349.087123
Heat capacity at 298.15 K (cal/mol K): 30.64
Atomization energy at 0 K (kcal/mol): -1919.9735995751
Atomization energy at 298.15 K (kcal/mol): -1932.7578404321
Atomization enthalpy at 298.15 K (kcal/mol): -1944.020371964
Atomization free energy at 298.15 K (kcal/mol): -1786.6737452321