Molecule SMILES: N=C1OC(=O)NN=N1
Rotational constants A, B, C (GHz): 4.11621, 2.1574, 1.4155
Dipole moment mu (Debye): 2.8532
Isotropic polarizability alpha (Bohr^3): 53.79
HOMO energy (Hartree): -0.2932
LUMO energy (Hartree): -0.1042
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 766.2826
Zero-point vibrational energy (Hartree): 0.061258
Internal energy at 0 K (Hartree): -446.771668
Internal energy at 298.15 K (Hartree): -446.765412
Enthalpy at 298.15 K (Hartree): -446.764468
Free energy at 298.15 K (Hartree): -446.803669
Heat capacity at 298.15 K (cal/mol K): 21.836
Atomization energy at 0 K (kcal/mol): -1012.156956784
Atomization energy at 298.15 K (kcal/mol): -1017.118042938
Atomization enthalpy at 298.15 K (kcal/mol): -1022.45061442
Atomization free energy at 298.15 K (kcal/mol): -944.105488261