Molecule SMILES: OCC1CC1C1CCC1
Rotational constants A, B, C (GHz): 3.55296, 0.81932, 0.72774
Dipole moment mu (Debye): 1.3252
Isotropic polarizability alpha (Bohr^3): 87.1
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1629.7089
Zero-point vibrational energy (Hartree): 0.206007
Internal energy at 0 K (Hartree): -388.258649
Internal energy at 298.15 K (Hartree): -388.249026
Enthalpy at 298.15 K (Hartree): -388.248082
Free energy at 298.15 K (Hartree): -388.293865
Heat capacity at 298.15 K (cal/mol K): 35.952
Atomization energy at 0 K (kcal/mol): -2143.615924648
Atomization energy at 298.15 K (kcal/mol): -2158.0191387251
Atomization enthalpy at 298.15 K (kcal/mol): -2171.060030763
Atomization free energy at 298.15 K (kcal/mol): -1989.7174598711