Molecule SMILES: CNC(C#N)C#CC=O
Rotational constants A, B, C (GHz): 3.26236, 0.71668, 0.60644
Dipole moment mu (Debye): 4.2982
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0798
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1751.8427
Zero-point vibrational energy (Hartree): 0.110287
Internal energy at 0 K (Hartree): -416.770043
Internal energy at 298.15 K (Hartree): -416.760033
Enthalpy at 298.15 K (Hartree): -416.759088
Free energy at 298.15 K (Hartree): -416.806928
Heat capacity at 298.15 K (cal/mol K): 32.87
Atomization energy at 0 K (kcal/mol): -1540.830779248
Atomization energy at 298.15 K (kcal/mol): -1547.8814703721
Atomization enthalpy at 298.15 K (kcal/mol): -1556.177766861
Atomization free energy at 298.15 K (kcal/mol): -1440.847260242