Molecule SMILES: N=C1OCCOCCO1
Rotational constants A, B, C (GHz): 2.26227, 1.85507, 1.27797
Dipole moment mu (Debye): 3.5868
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1023.167
Zero-point vibrational energy (Hartree): 0.149351
Internal energy at 0 K (Hartree): -476.21812
Internal energy at 298.15 K (Hartree): -476.210328
Enthalpy at 298.15 K (Hartree): -476.209384
Free energy at 298.15 K (Hartree): -476.250424
Heat capacity at 298.15 K (cal/mol K): 30.037
Atomization energy at 0 K (kcal/mol): -1696.9129753451
Atomization energy at 298.15 K (kcal/mol): -1708.0205121541
Atomization enthalpy at 298.15 K (kcal/mol): -1718.096424167
Atomization free energy at 298.15 K (kcal/mol): -1573.794454527