Molecule SMILES: CCC(O)C(=O)CC#N
Rotational constants A, B, C (GHz): 1.90801, 1.28373, 0.87779
Dipole moment mu (Debye): 2.5622
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1342.6651
Zero-point vibrational energy (Hartree): 0.144846
Internal energy at 0 K (Hartree): -439.118442
Internal energy at 298.15 K (Hartree): -439.108351
Enthalpy at 298.15 K (Hartree): -439.107407
Free energy at 298.15 K (Hartree): -439.154429
Heat capacity at 298.15 K (cal/mol K): 35.374
Atomization energy at 0 K (kcal/mol): -1771.0399860061
Atomization energy at 298.15 K (kcal/mol): -1780.705507133
Atomization enthalpy at 298.15 K (kcal/mol): -1790.781419146
Atomization free energy at 298.15 K (kcal/mol): -1650.488604507