Molecule SMILES: c1(nc(no1)N)C(=N)N
Rotational constants A, B, C (GHz): 4.30845, 1.14283, 0.90478
Dipole moment mu (Debye): 4.6015
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1203.6873
Zero-point vibrational energy (Hartree): 0.102669
Internal energy at 0 K (Hartree): -466.196294
Internal energy at 298.15 K (Hartree): -466.18827
Enthalpy at 298.15 K (Hartree): -466.187326
Free energy at 298.15 K (Hartree): -466.229019
Heat capacity at 298.15 K (cal/mol K): 30.009
Atomization energy at 0 K (kcal/mol): -1362.151984061
Atomization energy at 298.15 K (kcal/mol): -1369.558472788
Atomization enthalpy at 298.15 K (kcal/mol): -1377.262400781
Atomization free energy at 298.15 K (kcal/mol): -1265.319187744