Molecule SMILES: N=C1C=CN(C=O)N=N1
Rotational constants A, B, C (GHz): 5.10733, 1.12937, 0.92486
Dipole moment mu (Debye): 4.0817
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0895
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1155.969
Zero-point vibrational energy (Hartree): 0.089684
Internal energy at 0 K (Hartree): -448.908481
Internal energy at 298.15 K (Hartree): -448.901207
Enthalpy at 298.15 K (Hartree): -448.900262
Free energy at 298.15 K (Hartree): -448.940787
Heat capacity at 298.15 K (cal/mol K): 26.557
Atomization energy at 0 K (kcal/mol): -1330.493527502
Atomization energy at 298.15 K (kcal/mol): -1337.482722744
Atomization enthalpy at 298.15 K (kcal/mol): -1344.593027223
Atomization free energy at 298.15 K (kcal/mol): -1240.391392719