Molecule SMILES: N=C1NN=NC=CC1=O
Rotational constants A, B, C (GHz): 2.74044, 1.72555, 1.05884
Dipole moment mu (Debye): 2.1195
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.1076
HOMO-LUMO gap (Hartree): 0.155
Electronic spatial extent r2 (Bohr^2): 1024.2139
Zero-point vibrational energy (Hartree): 0.090223
Internal energy at 0 K (Hartree): -448.879019
Internal energy at 298.15 K (Hartree): -448.871614
Enthalpy at 298.15 K (Hartree): -448.87067
Free energy at 298.15 K (Hartree): -448.912684
Heat capacity at 298.15 K (cal/mol K): 26.627
Atomization energy at 0 K (kcal/mol): -1312.005857344
Atomization energy at 298.15 K (kcal/mol): -1318.912848907
Atomization enthalpy at 298.15 K (kcal/mol): -1326.023780895
Atomization free energy at 298.15 K (kcal/mol): -1222.756507292