Molecule SMILES: OCC1CCC11CCO1
Rotational constants A, B, C (GHz): 2.68394, 1.18828, 0.97434
Dipole moment mu (Debye): 2.5303
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1287.9391
Zero-point vibrational energy (Hartree): 0.182257
Internal energy at 0 K (Hartree): -424.192082
Internal energy at 298.15 K (Hartree): -424.182936
Enthalpy at 298.15 K (Hartree): -424.181992
Free energy at 298.15 K (Hartree): -424.226602
Heat capacity at 298.15 K (cal/mol K): 33.927
Atomization energy at 0 K (kcal/mol): -1965.5113001961
Atomization energy at 298.15 K (kcal/mol): -1978.4361030691
Atomization enthalpy at 298.15 K (kcal/mol): -1990.291003097
Atomization free energy at 298.15 K (kcal/mol): -1824.291027255