Molecule SMILES: OC1CCCC11COC1
Rotational constants A, B, C (GHz): 2.53935, 1.4497, 1.18732
Dipole moment mu (Debye): 2.8599
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1130.8912
Zero-point vibrational energy (Hartree): 0.183512
Internal energy at 0 K (Hartree): -424.213203
Internal energy at 298.15 K (Hartree): -424.204423
Enthalpy at 298.15 K (Hartree): -424.203479
Free energy at 298.15 K (Hartree): -424.247555
Heat capacity at 298.15 K (cal/mol K): 32.933
Atomization energy at 0 K (kcal/mol): -1978.7649177851
Atomization energy at 298.15 K (kcal/mol): -1991.9193889521
Atomization enthalpy at 298.15 K (kcal/mol): -2003.77428898
Atomization free energy at 298.15 K (kcal/mol): -1837.439223332