Molecule SMILES: OCC1COCOC=N1
Rotational constants A, B, C (GHz): 3.26951, 1.1731, 0.904
Dipole moment mu (Debye): 2.7214
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1252.1453
Zero-point vibrational energy (Hartree): 0.149171
Internal energy at 0 K (Hartree): -476.214616
Internal energy at 298.15 K (Hartree): -476.206383
Enthalpy at 298.15 K (Hartree): -476.205439
Free energy at 298.15 K (Hartree): -476.247895
Heat capacity at 298.15 K (cal/mol K): 30.624
Atomization energy at 0 K (kcal/mol): -1694.7141838091
Atomization energy at 298.15 K (kcal/mol): -1705.5449891491
Atomization enthalpy at 298.15 K (kcal/mol): -1715.6209011621
Atomization free energy at 298.15 K (kcal/mol): -1572.207484266