Molecule SMILES: N=COC1=NNN=N1
Rotational constants A, B, C (GHz): 8.5733, 1.28025, 1.11391
Dipole moment mu (Debye): 2.3391
Isotropic polarizability alpha (Bohr^3): 55.27
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 959.8762
Zero-point vibrational energy (Hartree): 0.0739
Internal energy at 0 K (Hartree): -426.870571
Internal energy at 298.15 K (Hartree): -426.864033
Enthalpy at 298.15 K (Hartree): -426.863089
Free energy at 298.15 K (Hartree): -426.902635
Heat capacity at 298.15 K (cal/mol K): 22.047
Atomization energy at 0 K (kcal/mol): -1061.948540916
Atomization energy at 298.15 K (kcal/mol): -1067.621222276
Atomization enthalpy at 298.15 K (kcal/mol): -1073.546789763
Atomization free energy at 298.15 K (kcal/mol): -987.199041327