Molecule SMILES: C1OC1C1=CN=NN1
Rotational constants A, B, C (GHz): 6.52904, 1.40819, 1.25117
Dipole moment mu (Debye): 4.7343
Isotropic polarizability alpha (Bohr^3): 60.28
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 913.6183
Zero-point vibrational energy (Hartree): 0.097324
Internal energy at 0 K (Hartree): -394.74805
Internal energy at 298.15 K (Hartree): -394.741628
Enthalpy at 298.15 K (Hartree): -394.740684
Free energy at 298.15 K (Hartree): -394.779419
Heat capacity at 298.15 K (cal/mol K): 23.015
Atomization energy at 0 K (kcal/mol): -1282.273853415
Atomization energy at 298.15 K (kcal/mol): -1289.7976863251
Atomization enthalpy at 298.15 K (kcal/mol): -1296.909245822
Atomization free energy at 298.15 K (kcal/mol): -1194.333487137