Molecule SMILES: C1OC1C1CCOCC1
Rotational constants A, B, C (GHz): 3.80677, 0.98424, 0.83601
Dipole moment mu (Debye): 1.5832
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3386
Electronic spatial extent r2 (Bohr^2): 1390.538
Zero-point vibrational energy (Hartree): 0.184269
Internal energy at 0 K (Hartree): -424.212697
Internal energy at 298.15 K (Hartree): -424.204429
Enthalpy at 298.15 K (Hartree): -424.203485
Free energy at 298.15 K (Hartree): -424.245901
Heat capacity at 298.15 K (cal/mol K): 31.847
Atomization energy at 0 K (kcal/mol): -1978.4473982311
Atomization energy at 298.15 K (kcal/mol): -1991.9231540061
Atomization enthalpy at 298.15 K (kcal/mol): -2003.778054034
Atomization free energy at 298.15 K (kcal/mol): -1836.4013234461