Molecule SMILES: CCCC(OC)C#N
Rotational constants A, B, C (GHz): 3.09705, 1.1482, 0.87847
Dipole moment mu (Debye): 3.4228
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1337.342
Zero-point vibrational energy (Hartree): 0.163536
Internal energy at 0 K (Hartree): -365.072606
Internal energy at 298.15 K (Hartree): -365.062866
Enthalpy at 298.15 K (Hartree): -365.061922
Free energy at 298.15 K (Hartree): -365.107611
Heat capacity at 298.15 K (cal/mol K): 33.532
Atomization energy at 0 K (kcal/mol): -1782.4587672791
Atomization energy at 298.15 K (kcal/mol): -1793.233096809
Atomization enthalpy at 298.15 K (kcal/mol): -1803.902632336
Atomization free energy at 298.15 K (kcal/mol): -1657.3033522471