Molecule SMILES: CC(C#N)C(C)C(C)=O
Rotational constants A, B, C (GHz): 1.9499, 1.38419, 0.98043
Dipole moment mu (Debye): 4.3614
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1297.6963
Zero-point vibrational energy (Hartree): 0.167729
Internal energy at 0 K (Hartree): -403.194825
Internal energy at 298.15 K (Hartree): -403.184056
Enthalpy at 298.15 K (Hartree): -403.183112
Free energy at 298.15 K (Hartree): -403.23168
Heat capacity at 298.15 K (cal/mol K): 37.676
Atomization energy at 0 K (kcal/mol): -1955.304238802
Atomization energy at 298.15 K (kcal/mol): -1966.3220418241
Atomization enthalpy at 298.15 K (kcal/mol): -1977.583945847
Atomization free energy at 298.15 K (kcal/mol): -1822.182597015