Molecule SMILES: CNC(C=O)(C=O)C#N
Rotational constants A, B, C (GHz): 1.5894, 1.57422, 1.31647
Dipole moment mu (Debye): 3.0516
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0867
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1108.4304
Zero-point vibrational energy (Hartree): 0.108889
Internal energy at 0 K (Hartree): -453.946223
Internal energy at 298.15 K (Hartree): -453.936422
Enthalpy at 298.15 K (Hartree): -453.935478
Free energy at 298.15 K (Hartree): -453.981481
Heat capacity at 298.15 K (cal/mol K): 33.115
Atomization energy at 0 K (kcal/mol): -1514.709462105
Atomization energy at 298.15 K (kcal/mol): -1521.890675101
Atomization enthalpy at 298.15 K (kcal/mol): -1530.187599099
Atomization free energy at 298.15 K (kcal/mol): -1413.448962284