Molecule SMILES: C1OC1C1=NC=NN=N1
Rotational constants A, B, C (GHz): 4.81045, 1.21192, 1.03398
Dipole moment mu (Debye): 3.3087
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0968
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 1081.1346
Zero-point vibrational energy (Hartree): 0.089633
Internal energy at 0 K (Hartree): -448.869148
Internal energy at 298.15 K (Hartree): -448.862169
Enthalpy at 298.15 K (Hartree): -448.861224
Free energy at 298.15 K (Hartree): -448.901321
Heat capacity at 298.15 K (cal/mol K): 24.862
Atomization energy at 0 K (kcal/mol): -1305.811716005
Atomization energy at 298.15 K (kcal/mol): -1312.9860264021
Atomization enthalpy at 298.15 K (kcal/mol): -1320.096330881
Atomization free energy at 298.15 K (kcal/mol): -1215.626122525