Molecule SMILES: OCC1OCC1OC=N
Rotational constants A, B, C (GHz): 2.8549, 0.97941, 0.78327
Dipole moment mu (Debye): 3.7205
Isotropic polarizability alpha (Bohr^3): 71.0
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1434.9202
Zero-point vibrational energy (Hartree): 0.146542
Internal energy at 0 K (Hartree): -476.184418
Internal energy at 298.15 K (Hartree): -476.175102
Enthalpy at 298.15 K (Hartree): -476.174157
Free energy at 298.15 K (Hartree): -476.22042
Heat capacity at 298.15 K (cal/mol K): 32.467
Atomization energy at 0 K (kcal/mol): -1675.7646670271
Atomization energy at 298.15 K (kcal/mol): -1685.91588012
Atomization enthalpy at 298.15 K (kcal/mol): -1695.991164624
Atomization free energy at 298.15 K (kcal/mol): -1554.966674491