Molecule SMILES: OC1=NNC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 3.23097, 1.47233, 1.01143
Dipole moment mu (Debye): 3.9477
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1059.2281
Zero-point vibrational energy (Hartree): 0.091999
Internal energy at 0 K (Hartree): -486.107314
Internal energy at 298.15 K (Hartree): -486.100006
Enthalpy at 298.15 K (Hartree): -486.099061
Free energy at 298.15 K (Hartree): -486.139155
Heat capacity at 298.15 K (cal/mol K): 27.82
Atomization energy at 0 K (kcal/mol): -1318.587171736
Atomization energy at 298.15 K (kcal/mol): -1325.554404163
Atomization enthalpy at 298.15 K (kcal/mol): -1332.664708642
Atomization free energy at 298.15 K (kcal/mol): -1227.937221596