Molecule SMILES: CC(C#CC#N)C(N)=O
Rotational constants A, B, C (GHz): 3.70751, 0.77341, 0.65613
Dipole moment mu (Debye): 1.9119
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1595.9463
Zero-point vibrational energy (Hartree): 0.111363
Internal energy at 0 K (Hartree): -416.834919
Internal energy at 298.15 K (Hartree): -416.825268
Enthalpy at 298.15 K (Hartree): -416.824324
Free energy at 298.15 K (Hartree): -416.87066
Heat capacity at 298.15 K (cal/mol K): 33.579
Atomization energy at 0 K (kcal/mol): -1581.5410531321
Atomization energy at 298.15 K (kcal/mol): -1588.8170199871
Atomization enthalpy at 298.15 K (kcal/mol): -1597.113943985
Atomization free energy at 298.15 K (kcal/mol): -1480.83966383