Molecule SMILES: CNC(CO)(C=O)C#N
Rotational constants A, B, C (GHz): 1.86221, 1.35371, 1.31163
Dipole moment mu (Debye): 4.3212
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1141.5972
Zero-point vibrational energy (Hartree): 0.132915
Internal energy at 0 K (Hartree): -455.138033
Internal energy at 298.15 K (Hartree): -455.127696
Enthalpy at 298.15 K (Hartree): -455.126752
Free energy at 298.15 K (Hartree): -455.173771
Heat capacity at 298.15 K (cal/mol K): 35.478
Atomization energy at 0 K (kcal/mol): -1634.7293434811
Atomization energy at 298.15 K (kcal/mol): -1643.351317141
Atomization enthalpy at 298.15 K (kcal/mol): -1652.834233149
Atomization free energy at 298.15 K (kcal/mol): -1520.399086208