Molecule SMILES: OC1CNC2=C1NN=N2
Rotational constants A, B, C (GHz): 3.11943, 1.60805, 1.11189
Dipole moment mu (Debye): 3.4429
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1019.7605
Zero-point vibrational energy (Hartree): 0.116185
Internal energy at 0 K (Hartree): -450.100223
Internal energy at 298.15 K (Hartree): -450.093109
Enthalpy at 298.15 K (Hartree): -450.092165
Free energy at 298.15 K (Hartree): -450.132102
Heat capacity at 298.15 K (cal/mol K): 27.211
Atomization energy at 0 K (kcal/mol): -1450.4707382661
Atomization energy at 298.15 K (kcal/mol): -1459.337440436
Atomization enthalpy at 298.15 K (kcal/mol): -1467.634364434
Atomization free energy at 298.15 K (kcal/mol): -1346.729695368