Molecule SMILES: OC(C#N)C1=NON=N1
Rotational constants A, B, C (GHz): 3.36644, 1.20476, 1.0197
Dipole moment mu (Debye): 2.1822
Isotropic polarizability alpha (Bohr^3): 56.18
HOMO energy (Hartree): -0.3375
LUMO energy (Hartree): -0.0989
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1087.7774
Zero-point vibrational energy (Hartree): 0.064708
Internal energy at 0 K (Hartree): -484.796442
Internal energy at 298.15 K (Hartree): -484.788811
Enthalpy at 298.15 K (Hartree): -484.787867
Free energy at 298.15 K (Hartree): -484.829954
Heat capacity at 298.15 K (cal/mol K): 26.06
Atomization energy at 0 K (kcal/mol): -1123.854813802
Atomization energy at 298.15 K (kcal/mol): -1128.842255334
Atomization enthalpy at 298.15 K (kcal/mol): -1134.767195312
Atomization free energy at 298.15 K (kcal/mol): -1047.624392973