Molecule SMILES: CNC(=N)C(O)C#N
Rotational constants A, B, C (GHz): 4.01433, 1.34541, 1.05032
Dipole moment mu (Debye): 3.9739
Isotropic polarizability alpha (Bohr^3): 63.51
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1079.3263
Zero-point vibrational energy (Hartree): 0.11803
Internal energy at 0 K (Hartree): -395.986363
Internal energy at 298.15 K (Hartree): -395.977268
Enthalpy at 298.15 K (Hartree): -395.976324
Free energy at 298.15 K (Hartree): -396.020795
Heat capacity at 298.15 K (cal/mol K): 31.147
Atomization energy at 0 K (kcal/mol): -1431.474785818
Atomization energy at 298.15 K (kcal/mol): -1439.098392659
Atomization enthalpy at 298.15 K (kcal/mol): -1447.395944166
Atomization free energy at 298.15 K (kcal/mol): -1332.085517835