Molecule SMILES: OCCC1CCCOC1
Rotational constants A, B, C (GHz): 3.94263, 0.77398, 0.68034
Dipole moment mu (Debye): 0.3973
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1681.9984
Zero-point vibrational energy (Hartree): 0.207116
Internal energy at 0 K (Hartree): -425.432463
Internal energy at 298.15 K (Hartree): -425.422991
Enthalpy at 298.15 K (Hartree): -425.422047
Free energy at 298.15 K (Hartree): -425.467193
Heat capacity at 298.15 K (cal/mol K): 35.534
Atomization energy at 0 K (kcal/mol): -2116.0099212111
Atomization energy at 298.15 K (kcal/mol): -2130.5072616381
Atomization enthalpy at 298.15 K (kcal/mol): -2143.548153676
Atomization free energy at 298.15 K (kcal/mol): -1961.550463388