Molecule SMILES: NC1=C(O)NN=NC1=N
Rotational constants A, B, C (GHz): 2.37489, 1.92988, 1.07056
Dipole moment mu (Debye): 3.4933
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1617
Electronic spatial extent r2 (Bohr^2): 1027.446
Zero-point vibrational energy (Hartree): 0.102597
Internal energy at 0 K (Hartree): -466.161693
Internal energy at 298.15 K (Hartree): -466.153661
Enthalpy at 298.15 K (Hartree): -466.152717
Free energy at 298.15 K (Hartree): -466.194836
Heat capacity at 298.15 K (cal/mol K): 29.42
Atomization energy at 0 K (kcal/mol): -1340.439545152
Atomization energy at 298.15 K (kcal/mol): -1347.841013807
Atomization enthalpy at 298.15 K (kcal/mol): -1355.5449418
Atomization free energy at 298.15 K (kcal/mol): -1243.869047597