Molecule SMILES: CCC(CO)C(C)C#N
Rotational constants A, B, C (GHz): 2.07266, 1.19393, 0.82588
Dipole moment mu (Debye): 4.363
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1449.6037
Zero-point vibrational energy (Hartree): 0.192507
Internal energy at 0 K (Hartree): -404.368505
Internal energy at 298.15 K (Hartree): -404.357639
Enthalpy at 298.15 K (Hartree): -404.356695
Free energy at 298.15 K (Hartree): -404.404658
Heat capacity at 298.15 K (cal/mol K): 39.132
Atomization energy at 0 K (kcal/mol): -2063.9473820081
Atomization energy at 298.15 K (kcal/mol): -2076.681422145
Atomization enthalpy at 298.15 K (kcal/mol): -2089.129318178
Atomization free energy at 298.15 K (kcal/mol): -1917.014267131