Molecule SMILES: CNC(C#N)C(C)=O
Rotational constants A, B, C (GHz): 2.67905, 1.65178, 1.1856
Dipole moment mu (Debye): 2.7425
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1043.9454
Zero-point vibrational energy (Hartree): 0.128301
Internal energy at 0 K (Hartree): -379.939295
Internal energy at 298.15 K (Hartree): -379.930016
Enthalpy at 298.15 K (Hartree): -379.929071
Free energy at 298.15 K (Hartree): -379.973716
Heat capacity at 298.15 K (cal/mol K): 31.572
Atomization energy at 0 K (kcal/mol): -1550.54336355
Atomization energy at 298.15 K (kcal/mol): -1558.940688988
Atomization enthalpy at 298.15 K (kcal/mol): -1567.830608991
Atomization free energy at 298.15 K (kcal/mol): -1444.769819001