Molecule SMILES: NC(CO)C1=NNC=N1
Rotational constants A, B, C (GHz): 3.99107, 1.00608, 0.87724
Dipole moment mu (Debye): 3.8651
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1300.1324
Zero-point vibrational energy (Hartree): 0.138374
Internal energy at 0 K (Hartree): -451.334209
Internal energy at 298.15 K (Hartree): -451.325491
Enthalpy at 298.15 K (Hartree): -451.324547
Free energy at 298.15 K (Hartree): -451.368409
Heat capacity at 298.15 K (cal/mol K): 31.454
Atomization energy at 0 K (kcal/mol): -1596.956439226
Atomization energy at 298.15 K (kcal/mol): -1606.593722448
Atomization enthalpy at 298.15 K (kcal/mol): -1616.076638456
Atomization free energy at 298.15 K (kcal/mol): -1481.300882945