Molecule SMILES: NC1=CC(=N)N=CO1
Rotational constants A, B, C (GHz): 4.2453, 1.89305, 1.31069
Dipole moment mu (Debye): 4.9928
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 860.9396
Zero-point vibrational energy (Hartree): 0.097986
Internal energy at 0 K (Hartree): -394.812844
Internal energy at 298.15 K (Hartree): -394.806214
Enthalpy at 298.15 K (Hartree): -394.80527
Free energy at 298.15 K (Hartree): -394.84355
Heat capacity at 298.15 K (cal/mol K): 25.245
Atomization energy at 0 K (kcal/mol): -1322.932671561
Atomization energy at 298.15 K (kcal/mol): -1330.325982599
Atomization enthalpy at 298.15 K (kcal/mol): -1337.437542096
Atomization free energy at 298.15 K (kcal/mol): -1234.576266816