Molecule SMILES: OC1CCOCCOC1
Rotational constants A, B, C (GHz): 2.25279, 1.44021, 0.99646
Dipole moment mu (Debye): 0.8853
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1224.1479
Zero-point vibrational energy (Hartree): 0.183593
Internal energy at 0 K (Hartree): -461.335422
Internal energy at 298.15 K (Hartree): -461.326621
Enthalpy at 298.15 K (Hartree): -461.325676
Free energy at 298.15 K (Hartree): -461.368789
Heat capacity at 298.15 K (cal/mol K): 33.94
Atomization energy at 0 K (kcal/mol): -1918.7825874931
Atomization energy at 298.15 K (kcal/mol): -1931.923253462
Atomization enthalpy at 298.15 K (kcal/mol): -1943.777525981
Atomization free energy at 298.15 K (kcal/mol): -1776.582773003