Molecule SMILES: C(C#N)C(=O)N
Rotational constants A, B, C (GHz): 9.72555, 2.25446, 1.8741
Dipole moment mu (Debye): 6.7117
Isotropic polarizability alpha (Bohr^3): 43.68
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 603.7082
Zero-point vibrational energy (Hartree): 0.072367
Internal energy at 0 K (Hartree): -301.394865
Internal energy at 298.15 K (Hartree): -301.38819
Enthalpy at 298.15 K (Hartree): -301.387246
Free energy at 298.15 K (Hartree): -301.426589
Heat capacity at 298.15 K (cal/mol K): 21.668
Atomization energy at 0 K (kcal/mol): -1017.289980404
Atomization energy at 298.15 K (kcal/mol): -1021.988767796
Atomization enthalpy at 298.15 K (kcal/mol): -1027.322594296
Atomization free energy at 298.15 K (kcal/mol): -954.820204436