Molecule SMILES: c1(c(non1)N)C(=N)N
Rotational constants A, B, C (GHz): 2.79729, 1.58441, 1.01384
Dipole moment mu (Debye): 4.1176
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1078.3807
Zero-point vibrational energy (Hartree): 0.102252
Internal energy at 0 K (Hartree): -466.162225
Internal energy at 298.15 K (Hartree): -466.154276
Enthalpy at 298.15 K (Hartree): -466.153332
Free energy at 298.15 K (Hartree): -466.194596
Heat capacity at 298.15 K (cal/mol K): 30.223
Atomization energy at 0 K (kcal/mol): -1340.77337994
Atomization energy at 298.15 K (kcal/mol): -1348.226931842
Atomization enthalpy at 298.15 K (kcal/mol): -1355.930859835
Atomization free energy at 298.15 K (kcal/mol): -1243.718445437