Molecule SMILES: OC1=NNC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.24358, 1.47332, 1.01313
Dipole moment mu (Debye): 3.3159
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1057.5416
Zero-point vibrational energy (Hartree): 0.091926
Internal energy at 0 K (Hartree): -486.113597
Internal energy at 298.15 K (Hartree): -486.106241
Enthalpy at 298.15 K (Hartree): -486.105297
Free energy at 298.15 K (Hartree): -486.145571
Heat capacity at 298.15 K (cal/mol K): 27.9
Atomization energy at 0 K (kcal/mol): -1322.5298107831
Atomization energy at 298.15 K (kcal/mol): -1329.466922778
Atomization enthalpy at 298.15 K (kcal/mol): -1336.577854766
Atomization free energy at 298.15 K (kcal/mol): -1231.96331934