Molecule SMILES: OC1CC1CC1CCO1
Rotational constants A, B, C (GHz): 4.36828, 0.77437, 0.72401
Dipole moment mu (Debye): 1.4832
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1612.6618
Zero-point vibrational energy (Hartree): 0.182044
Internal energy at 0 K (Hartree): -424.185583
Internal energy at 298.15 K (Hartree): -424.176266
Enthalpy at 298.15 K (Hartree): -424.175322
Free energy at 298.15 K (Hartree): -424.220901
Heat capacity at 298.15 K (cal/mol K): 34.161
Atomization energy at 0 K (kcal/mol): -1961.4331192051
Atomization energy at 298.15 K (kcal/mol): -1974.2506180391
Atomization enthalpy at 298.15 K (kcal/mol): -1986.105518067
Atomization free energy at 298.15 K (kcal/mol): -1820.7135984461