Molecule SMILES: CCC(=O)C(=O)C#N
Rotational constants A, B, C (GHz): 4.51715, 1.27831, 1.00859
Dipole moment mu (Debye): 3.9829
Isotropic polarizability alpha (Bohr^3): 60.35
HOMO energy (Hartree): -0.2814
LUMO energy (Hartree): -0.1322
HOMO-LUMO gap (Hartree): 0.1492
Electronic spatial extent r2 (Bohr^2): 1093.6975
Zero-point vibrational energy (Hartree): 0.092354
Internal energy at 0 K (Hartree): -398.62952
Internal energy at 298.15 K (Hartree): -398.620854
Enthalpy at 298.15 K (Hartree): -398.61991
Free energy at 298.15 K (Hartree): -398.663848
Heat capacity at 298.15 K (cal/mol K): 28.598
Atomization energy at 0 K (kcal/mol): -1368.7703214841
Atomization energy at 298.15 K (kcal/mol): -1374.886651707
Atomization enthalpy at 298.15 K (kcal/mol): -1381.998211204
Atomization free energy at 298.15 K (kcal/mol): -1283.046944503