Molecule SMILES: NC1=C(N)C(=N)ON=N1
Rotational constants A, B, C (GHz): 2.42817, 1.9015, 1.06994
Dipole moment mu (Debye): 3.8598
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.1429
Electronic spatial extent r2 (Bohr^2): 1032.6936
Zero-point vibrational energy (Hartree): 0.101201
Internal energy at 0 K (Hartree): -466.15369
Internal energy at 298.15 K (Hartree): -466.145568
Enthalpy at 298.15 K (Hartree): -466.144623
Free energy at 298.15 K (Hartree): -466.186109
Heat capacity at 298.15 K (cal/mol K): 30.72
Atomization energy at 0 K (kcal/mol): -1335.417590625
Atomization energy at 298.15 K (kcal/mol): -1342.76258347
Atomization enthalpy at 298.15 K (kcal/mol): -1350.465883954
Atomization free energy at 298.15 K (kcal/mol): -1238.392776554