Molecule SMILES: OC1CC1CC1COC1
Rotational constants A, B, C (GHz): 3.91188, 0.78898, 0.74469
Dipole moment mu (Debye): 2.5933
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1573.6881
Zero-point vibrational energy (Hartree): 0.182072
Internal energy at 0 K (Hartree): -424.178978
Internal energy at 298.15 K (Hartree): -424.169649
Enthalpy at 298.15 K (Hartree): -424.168705
Free energy at 298.15 K (Hartree): -424.214365
Heat capacity at 298.15 K (cal/mol K): 34.077
Atomization energy at 0 K (kcal/mol): -1957.28842226
Atomization energy at 298.15 K (kcal/mol): -1970.0983909861
Atomization enthalpy at 298.15 K (kcal/mol): -1981.953291014
Atomization free energy at 298.15 K (kcal/mol): -1816.612199622