Molecule SMILES: OC1=C(NN=N1)C1CN1
Rotational constants A, B, C (GHz): 3.29527, 1.39045, 1.05174
Dipole moment mu (Debye): 1.9677
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1084.6295
Zero-point vibrational energy (Hartree): 0.115002
Internal energy at 0 K (Hartree): -450.092505
Internal energy at 298.15 K (Hartree): -450.084885
Enthalpy at 298.15 K (Hartree): -450.08394
Free energy at 298.15 K (Hartree): -450.125457
Heat capacity at 298.15 K (cal/mol K): 28.211
Atomization energy at 0 K (kcal/mol): -1445.627623804
Atomization energy at 298.15 K (kcal/mol): -1454.17680642
Atomization enthalpy at 298.15 K (kcal/mol): -1462.473102909
Atomization free energy at 298.15 K (kcal/mol): -1342.559898063