Molecule SMILES: OC1CC1CCC1CO1
Rotational constants A, B, C (GHz): 4.03952, 0.67555, 0.6413
Dipole moment mu (Debye): 2.1621
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 1787.8359
Zero-point vibrational energy (Hartree): 0.181266
Internal energy at 0 K (Hartree): -424.181714
Internal energy at 298.15 K (Hartree): -424.172111
Enthalpy at 298.15 K (Hartree): -424.171167
Free energy at 298.15 K (Hartree): -424.217341
Heat capacity at 298.15 K (cal/mol K): 35.151
Atomization energy at 0 K (kcal/mol): -1959.0052868841
Atomization energy at 298.15 K (kcal/mol): -1971.643318144
Atomization enthalpy at 298.15 K (kcal/mol): -1983.498218172
Atomization free energy at 298.15 K (kcal/mol): -1818.479666406