Molecule SMILES: CC(C#N)C(C=O)C#N
Rotational constants A, B, C (GHz): 2.02491, 1.40793, 0.87523
Dipole moment mu (Debye): 4.3401
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2973
LUMO energy (Hartree): -0.0761
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1248.8816
Zero-point vibrational energy (Hartree): 0.110002
Internal energy at 0 K (Hartree): -416.836003
Internal energy at 298.15 K (Hartree): -416.826326
Enthalpy at 298.15 K (Hartree): -416.825382
Free energy at 298.15 K (Hartree): -416.871947
Heat capacity at 298.15 K (cal/mol K): 32.501
Atomization energy at 0 K (kcal/mol): -1582.221272888
Atomization energy at 298.15 K (kcal/mol): -1589.4809245091
Atomization enthalpy at 298.15 K (kcal/mol): -1597.777848507
Atomization free energy at 298.15 K (kcal/mol): -1481.647267913