Molecule SMILES: CNC(=N)C(=O)C#N
Rotational constants A, B, C (GHz): 4.60411, 1.33626, 1.0424
Dipole moment mu (Debye): 3.4509
Isotropic polarizability alpha (Bohr^3): 62.96
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.1172
HOMO-LUMO gap (Hartree): 0.135
Electronic spatial extent r2 (Bohr^2): 1053.4859
Zero-point vibrational energy (Hartree): 0.094294
Internal energy at 0 K (Hartree): -394.800659
Internal energy at 298.15 K (Hartree): -394.791937
Enthalpy at 298.15 K (Hartree): -394.790993
Free energy at 298.15 K (Hartree): -394.834876
Heat capacity at 298.15 K (cal/mol K): 28.884
Atomization energy at 0 K (kcal/mol): -1315.286474396
Atomization energy at 298.15 K (kcal/mol): -1321.367036606
Atomization enthalpy at 298.15 K (kcal/mol): -1328.478596103
Atomization free energy at 298.15 K (kcal/mol): -1229.13325375