Molecule SMILES: CC1=NNC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.19668, 1.44513, 1.00133
Dipole moment mu (Debye): 2.8725
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1119.6347
Zero-point vibrational energy (Hartree): 0.114257
Internal energy at 0 K (Hartree): -450.173876
Internal energy at 298.15 K (Hartree): -450.16583
Enthalpy at 298.15 K (Hartree): -450.164885
Free energy at 298.15 K (Hartree): -450.20661
Heat capacity at 298.15 K (cal/mol K): 29.944
Atomization energy at 0 K (kcal/mol): -1496.688658643
Atomization energy at 298.15 K (kcal/mol): -1504.970522425
Atomization enthalpy at 298.15 K (kcal/mol): -1513.266818914
Atomization free energy at 298.15 K (kcal/mol): -1393.48413594