Molecule SMILES: NC1=NCC2CN2C1=O
Rotational constants A, B, C (GHz): 2.74097, 1.79491, 1.17516
Dipole moment mu (Debye): 1.7838
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1012.3583
Zero-point vibrational energy (Hartree): 0.126843
Internal energy at 0 K (Hartree): -434.077396
Internal energy at 298.15 K (Hartree): -434.069865
Enthalpy at 298.15 K (Hartree): -434.068921
Free energy at 298.15 K (Hartree): -434.109327
Heat capacity at 298.15 K (cal/mol K): 29.161
Atomization energy at 0 K (kcal/mol): -1584.750761667
Atomization energy at 298.15 K (kcal/mol): -1594.244972837
Atomization enthalpy at 298.15 K (kcal/mol): -1603.13489284
Atomization free energy at 298.15 K (kcal/mol): -1474.66497527