Molecule SMILES: N=C1OCC2=C1C=NN2
Rotational constants A, B, C (GHz): 3.47988, 1.61727, 1.11188
Dipole moment mu (Debye): 4.4294
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 999.1845
Zero-point vibrational energy (Hartree): 0.105228
Internal energy at 0 K (Hartree): -432.891813
Internal energy at 298.15 K (Hartree): -432.885316
Enthalpy at 298.15 K (Hartree): -432.884372
Free energy at 298.15 K (Hartree): -432.922768
Heat capacity at 298.15 K (cal/mol K): 25.116
Atomization energy at 0 K (kcal/mol): -1468.6383788341
Atomization energy at 298.15 K (kcal/mol): -1477.0043288221
Atomization enthalpy at 298.15 K (kcal/mol): -1484.708256815
Atomization free energy at 298.15 K (kcal/mol): -1371.311105425