Molecule SMILES: N=C1ON=NC(=N1)C#C
Rotational constants A, B, C (GHz): 3.84707, 1.2967, 0.97256
Dipole moment mu (Debye): 2.4861
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): -0.13
HOMO-LUMO gap (Hartree): 0.1471
Electronic spatial extent r2 (Bohr^2): 1091.2801
Zero-point vibrational energy (Hartree): 0.063441
Internal energy at 0 K (Hartree): -447.629568
Internal energy at 298.15 K (Hartree): -447.62201
Enthalpy at 298.15 K (Hartree): -447.621066
Free energy at 298.15 K (Hartree): -447.662565
Heat capacity at 298.15 K (cal/mol K): 27.027
Atomization energy at 0 K (kcal/mol): -1155.815729699
Atomization energy at 298.15 K (kcal/mol): -1160.849606897
Atomization enthalpy at 298.15 K (kcal/mol): -1166.774546875
Atomization free energy at 298.15 K (kcal/mol): -1079.518165407