Molecule SMILES: N=C1CC2=C(O1)C=NN2
Rotational constants A, B, C (GHz): 5.06508, 1.31398, 1.05012
Dipole moment mu (Debye): 1.8278
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1049.0876
Zero-point vibrational energy (Hartree): 0.104591
Internal energy at 0 K (Hartree): -432.883111
Internal energy at 298.15 K (Hartree): -432.876554
Enthalpy at 298.15 K (Hartree): -432.87561
Free energy at 298.15 K (Hartree): -432.914168
Heat capacity at 298.15 K (cal/mol K): 25.505
Atomization energy at 0 K (kcal/mol): -1463.177795516
Atomization energy at 298.15 K (kcal/mol): -1471.506094964
Atomization enthalpy at 298.15 K (kcal/mol): -1479.210022957
Atomization free energy at 298.15 K (kcal/mol): -1365.914528025