Molecule SMILES: CC(O)(COC=O)C#N
Rotational constants A, B, C (GHz): 3.6686, 0.88492, 0.86684
Dipole moment mu (Debye): 1.1876
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1346.1086
Zero-point vibrational energy (Hartree): 0.120969
Internal energy at 0 K (Hartree): -475.049319
Internal energy at 298.15 K (Hartree): -475.039554
Enthalpy at 298.15 K (Hartree): -475.03861
Free energy at 298.15 K (Hartree): -475.084379
Heat capacity at 298.15 K (cal/mol K): 34.092
Atomization energy at 0 K (kcal/mol): -1591.3314485501
Atomization energy at 298.15 K (kcal/mol): -1599.4238046141
Atomization enthalpy at 298.15 K (kcal/mol): -1608.3137246171
Atomization free energy at 298.15 K (kcal/mol): -1483.3133043081