Molecule SMILES: CCC(CO)C(=O)C#N
Rotational constants A, B, C (GHz): 2.11416, 1.1416, 0.8893
Dipole moment mu (Debye): 3.787
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): -0.0887
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1352.7399
Zero-point vibrational energy (Hartree): 0.144778
Internal energy at 0 K (Hartree): -439.100759
Internal energy at 298.15 K (Hartree): -439.090227
Enthalpy at 298.15 K (Hartree): -439.089283
Free energy at 298.15 K (Hartree): -439.137729
Heat capacity at 298.15 K (cal/mol K): 35.79
Atomization energy at 0 K (kcal/mol): -1759.9437443591
Atomization energy at 298.15 K (kcal/mol): -1769.3325340171
Atomization enthalpy at 298.15 K (kcal/mol): -1779.4084460301
Atomization free energy at 298.15 K (kcal/mol): -1640.009204207