Molecule SMILES: N=C1NN=CNC1=O
Rotational constants A, B, C (GHz): 3.35236, 2.47059, 1.42236
Dipole moment mu (Debye): 4.1659
Isotropic polarizability alpha (Bohr^3): 61.22
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 785.357
Zero-point vibrational energy (Hartree): 0.086691
Internal energy at 0 K (Hartree): -410.863551
Internal energy at 298.15 K (Hartree): -410.857148
Enthalpy at 298.15 K (Hartree): -410.856204
Free energy at 298.15 K (Hartree): -410.894307
Heat capacity at 298.15 K (cal/mol K): 23.891
Atomization energy at 0 K (kcal/mol): -1206.14759908
Atomization energy at 298.15 K (kcal/mol): -1212.794174408
Atomization enthalpy at 298.15 K (kcal/mol): -1219.3127379
Atomization free energy at 298.15 K (kcal/mol): -1124.199943752