Molecule SMILES: CC(C#N)C(C)C(N)=O
Rotational constants A, B, C (GHz): 1.95209, 1.46868, 0.9792
Dipole moment mu (Debye): 2.9652
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1253.3871
Zero-point vibrational energy (Hartree): 0.158037
Internal energy at 0 K (Hartree): -419.267387
Internal energy at 298.15 K (Hartree): -419.257066
Enthalpy at 298.15 K (Hartree): -419.256122
Free energy at 298.15 K (Hartree): -419.303317
Heat capacity at 298.15 K (cal/mol K): 36.88
Atomization energy at 0 K (kcal/mol): -1852.233375516
Atomization energy at 298.15 K (kcal/mol): -1862.6431223171
Atomization enthalpy at 298.15 K (kcal/mol): -1873.312030335
Atomization free energy at 298.15 K (kcal/mol): -1724.908661871