Molecule SMILES: NC1=C(O)C(=N)NC=N1
Rotational constants A, B, C (GHz): 2.42851, 1.91128, 1.07043
Dipole moment mu (Debye): 3.0334
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.1785
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 1043.5485
Zero-point vibrational energy (Hartree): 0.115715
Internal energy at 0 K (Hartree): -450.179028
Internal energy at 298.15 K (Hartree): -450.17138
Enthalpy at 298.15 K (Hartree): -450.170436
Free energy at 298.15 K (Hartree): -450.210715
Heat capacity at 298.15 K (cal/mol K): 30.329
Atomization energy at 0 K (kcal/mol): -1499.921585011
Atomization energy at 298.15 K (kcal/mol): -1508.453197375
Atomization enthalpy at 298.15 K (kcal/mol): -1516.750121373
Atomization free energy at 298.15 K (kcal/mol): -1396.060060385