Molecule SMILES: OCCC1OC11CCC1
Rotational constants A, B, C (GHz): 4.48853, 0.74735, 0.70186
Dipole moment mu (Debye): 0.9139
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1662.9883
Zero-point vibrational energy (Hartree): 0.181235
Internal energy at 0 K (Hartree): -424.193521
Internal energy at 298.15 K (Hartree): -424.183959
Enthalpy at 298.15 K (Hartree): -424.183014
Free energy at 298.15 K (Hartree): -424.228709
Heat capacity at 298.15 K (cal/mol K): 34.998
Atomization energy at 0 K (kcal/mol): -1966.414285647
Atomization energy at 298.15 K (kcal/mol): -1979.0780447761
Atomization enthalpy at 298.15 K (kcal/mol): -1990.932317295
Atomization free energy at 298.15 K (kcal/mol): -1825.613188718