Molecule SMILES: CCC(=O)C(OC)C#N
Rotational constants A, B, C (GHz): 2.30553, 1.06773, 0.90917
Dipole moment mu (Debye): 3.5667
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1390.7865
Zero-point vibrational energy (Hartree): 0.143888
Internal energy at 0 K (Hartree): -439.101044
Internal energy at 298.15 K (Hartree): -439.090465
Enthalpy at 298.15 K (Hartree): -439.089521
Free energy at 298.15 K (Hartree): -439.138151
Heat capacity at 298.15 K (cal/mol K): 35.559
Atomization energy at 0 K (kcal/mol): -1760.1225844241
Atomization energy at 298.15 K (kcal/mol): -1769.481881159
Atomization enthalpy at 298.15 K (kcal/mol): -1779.557793172
Atomization free energy at 298.15 K (kcal/mol): -1640.274013005