Molecule SMILES: c1c(oc(n1)NC=N)N
Rotational constants A, B, C (GHz): 3.48753, 1.21026, 0.90162
Dipole moment mu (Debye): 0.9957
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.1821
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1223.6522
Zero-point vibrational energy (Hartree): 0.114407
Internal energy at 0 K (Hartree): -450.151329
Internal energy at 298.15 K (Hartree): -450.142906
Enthalpy at 298.15 K (Hartree): -450.141962
Free energy at 298.15 K (Hartree): -450.18553
Heat capacity at 298.15 K (cal/mol K): 30.203
Atomization energy at 0 K (kcal/mol): -1482.54021322
Atomization energy at 298.15 K (kcal/mol): -1490.585506109
Atomization enthalpy at 298.15 K (kcal/mol): -1498.882430107
Atomization free energy at 298.15 K (kcal/mol): -1380.25624622