Molecule SMILES: NC1CN(C(N)=N)C1=O
Rotational constants A, B, C (GHz): 3.07257, 1.23876, 0.9291
Dipole moment mu (Debye): 1.0208
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1232.0158
Zero-point vibrational energy (Hartree): 0.137579
Internal energy at 0 K (Hartree): -451.355208
Internal energy at 298.15 K (Hartree): -451.34622
Enthalpy at 298.15 K (Hartree): -451.345276
Free energy at 298.15 K (Hartree): -451.389094
Heat capacity at 298.15 K (cal/mol K): 33.075
Atomization energy at 0 K (kcal/mol): -1610.133500717
Atomization energy at 298.15 K (kcal/mol): -1619.601356509
Atomization enthalpy at 298.15 K (kcal/mol): -1629.084272517
Atomization free energy at 298.15 K (kcal/mol): -1494.28090661