Molecule SMILES: C1C2OC2C2=C1C=NN2
Rotational constants A, B, C (GHz): 4.07021, 1.56001, 1.22294
Dipole moment mu (Debye): 2.301
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 961.2755
Zero-point vibrational energy (Hartree): 0.11669
Internal energy at 0 K (Hartree): -416.802998
Internal energy at 298.15 K (Hartree): -416.796796
Enthalpy at 298.15 K (Hartree): -416.795852
Free energy at 298.15 K (Hartree): -416.833494
Heat capacity at 298.15 K (cal/mol K): 25
Atomization energy at 0 K (kcal/mol): -1561.5103383431
Atomization energy at 298.15 K (kcal/mol): -1570.950583739
Atomization enthalpy at 298.15 K (kcal/mol): -1579.247507737
Atomization free energy at 298.15 K (kcal/mol): -1457.5176643361