Molecule SMILES: CC(=O)CCC(O)C#N
Rotational constants A, B, C (GHz): 3.90513, 0.68436, 0.61962
Dipole moment mu (Debye): 4.5126
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1760.3294
Zero-point vibrational energy (Hartree): 0.144156
Internal energy at 0 K (Hartree): -439.117071
Internal energy at 298.15 K (Hartree): -439.106573
Enthalpy at 298.15 K (Hartree): -439.105629
Free energy at 298.15 K (Hartree): -439.154479
Heat capacity at 298.15 K (cal/mol K): 35.833
Atomization energy at 0 K (kcal/mol): -1770.1796711671
Atomization energy at 298.15 K (kcal/mol): -1779.5897961311
Atomization enthalpy at 298.15 K (kcal/mol): -1789.665708144
Atomization free energy at 298.15 K (kcal/mol): -1650.519979957