Molecule SMILES: CC(O)COCCC#N
Rotational constants A, B, C (GHz): 5.29589, 0.54338, 0.51245
Dipole moment mu (Debye): 3.3151
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 2087.412
Zero-point vibrational energy (Hartree): 0.168383
Internal energy at 0 K (Hartree): -440.289507
Internal energy at 298.15 K (Hartree): -440.278746
Enthalpy at 298.15 K (Hartree): -440.277802
Free energy at 298.15 K (Hartree): -440.32716
Heat capacity at 298.15 K (cal/mol K): 37.134
Atomization energy at 0 K (kcal/mol): -1878.0421931771
Atomization energy at 298.15 K (kcal/mol): -1889.0643887621
Atomization enthalpy at 298.15 K (kcal/mol): -1900.326292785
Atomization free energy at 298.15 K (kcal/mol): -1745.1652799