Molecule SMILES: N=C1OCC2=C1N=CN2
Rotational constants A, B, C (GHz): 3.42154, 1.67438, 1.13225
Dipole moment mu (Debye): 6.7891
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 987.8427
Zero-point vibrational energy (Hartree): 0.104946
Internal energy at 0 K (Hartree): -432.905718
Internal energy at 298.15 K (Hartree): -432.899205
Enthalpy at 298.15 K (Hartree): -432.898261
Free energy at 298.15 K (Hartree): -432.93666
Heat capacity at 298.15 K (cal/mol K): 25.238
Atomization energy at 0 K (kcal/mol): -1477.363891479
Atomization energy at 298.15 K (kcal/mol): -1485.719801323
Atomization enthalpy at 298.15 K (kcal/mol): -1493.423729316
Atomization free energy at 298.15 K (kcal/mol): -1380.0284604531