Molecule SMILES: CN1C(=N)ON=NC1=N
Rotational constants A, B, C (GHz): 2.41093, 2.03803, 1.1132
Dipole moment mu (Debye): 0.5462
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0965
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 1003.908
Zero-point vibrational energy (Hartree): 0.100472
Internal energy at 0 K (Hartree): -466.144208
Internal energy at 298.15 K (Hartree): -466.136018
Enthalpy at 298.15 K (Hartree): -466.135074
Free energy at 298.15 K (Hartree): -466.17838
Heat capacity at 298.15 K (cal/mol K): 28.934
Atomization energy at 0 K (kcal/mol): -1329.467550287
Atomization energy at 298.15 K (kcal/mol): -1336.76987252
Atomization enthalpy at 298.15 K (kcal/mol): -1344.473800513
Atomization free energy at 298.15 K (kcal/mol): -1233.542759493