Molecule SMILES: CNC1=CC(=N)N=NN1
Rotational constants A, B, C (GHz): 3.95465, 1.15011, 0.90271
Dipole moment mu (Debye): 7.1226
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 1247.1906
Zero-point vibrational energy (Hartree): 0.125505
Internal energy at 0 K (Hartree): -430.215956
Internal energy at 298.15 K (Hartree): -430.207388
Enthalpy at 298.15 K (Hartree): -430.206444
Free energy at 298.15 K (Hartree): -430.249793
Heat capacity at 298.15 K (cal/mol K): 31.055
Atomization energy at 0 K (kcal/mol): -1510.823298868
Atomization energy at 298.15 K (kcal/mol): -1519.666155696
Atomization enthalpy at 298.15 K (kcal/mol): -1528.556075699
Atomization free energy at 298.15 K (kcal/mol): -1401.573354459