Molecule SMILES: OC1CNC2=C1N=NN2
Rotational constants A, B, C (GHz): 3.07263, 1.6305, 1.14078
Dipole moment mu (Debye): 5.372
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1008.4741
Zero-point vibrational energy (Hartree): 0.115458
Internal energy at 0 K (Hartree): -450.100609
Internal energy at 298.15 K (Hartree): -450.093182
Enthalpy at 298.15 K (Hartree): -450.092238
Free energy at 298.15 K (Hartree): -450.133159
Heat capacity at 298.15 K (cal/mol K): 27.888
Atomization energy at 0 K (kcal/mol): -1450.7129567401
Atomization energy at 298.15 K (kcal/mol): -1459.3832485931
Atomization enthalpy at 298.15 K (kcal/mol): -1467.680172591
Atomization free energy at 298.15 K (kcal/mol): -1347.392972381