Molecule SMILES: CCCC(O)CC#N
Rotational constants A, B, C (GHz): 6.64235, 0.79722, 0.74749
Dipole moment mu (Debye): 4.9948
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2852
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1516.7579
Zero-point vibrational energy (Hartree): 0.163667
Internal energy at 0 K (Hartree): -365.085216
Internal energy at 298.15 K (Hartree): -365.075524
Enthalpy at 298.15 K (Hartree): -365.07458
Free energy at 298.15 K (Hartree): -365.120185
Heat capacity at 298.15 K (cal/mol K): 33.947
Atomization energy at 0 K (kcal/mol): -1790.3716557691
Atomization energy at 298.15 K (kcal/mol): -1801.176105731
Atomization enthalpy at 298.15 K (kcal/mol): -1811.845641258
Atomization free energy at 298.15 K (kcal/mol): -1665.193650413