Molecule SMILES: CN(C=O)C(=N)C#N
Rotational constants A, B, C (GHz): 4.30947, 1.44251, 1.0882
Dipole moment mu (Debye): 0.6224
Isotropic polarizability alpha (Bohr^3): 63.48
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 993.3765
Zero-point vibrational energy (Hartree): 0.09493
Internal energy at 0 K (Hartree): -394.811607
Internal energy at 298.15 K (Hartree): -394.80337
Enthalpy at 298.15 K (Hartree): -394.802426
Free energy at 298.15 K (Hartree): -394.845391
Heat capacity at 298.15 K (cal/mol K): 27.674
Atomization energy at 0 K (kcal/mol): -1322.156442928
Atomization energy at 298.15 K (kcal/mol): -1328.541347003
Atomization enthalpy at 298.15 K (kcal/mol): -1335.6529065
Atomization free energy at 298.15 K (kcal/mol): -1235.731510885