Molecule SMILES: c1(nnon1)NC(=N)N
Rotational constants A, B, C (GHz): 5.17309, 1.02898, 0.85959
Dipole moment mu (Debye): 0.6896
Isotropic polarizability alpha (Bohr^3): 63.95
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.079
HOMO-LUMO gap (Hartree): 0.1624
Electronic spatial extent r2 (Bohr^2): 1223.4928
Zero-point vibrational energy (Hartree): 0.089878
Internal energy at 0 K (Hartree): -482.196008
Internal energy at 298.15 K (Hartree): -482.188198
Enthalpy at 298.15 K (Hartree): -482.187254
Free energy at 298.15 K (Hartree): -482.229081
Heat capacity at 298.15 K (cal/mol K): 28.419
Atomization energy at 0 K (kcal/mol): -1213.368345143
Atomization energy at 298.15 K (kcal/mol): -1220.019940543
Atomization enthalpy at 298.15 K (kcal/mol): -1227.130872531
Atomization free energy at 298.15 K (kcal/mol): -1123.131295925