Molecule SMILES: CC(O)(C#N)C#CC#C
Rotational constants A, B, C (GHz): 3.09105, 0.8234, 0.74621
Dipole moment mu (Debye): 3.334
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1509.6544
Zero-point vibrational energy (Hartree): 0.097204
Internal energy at 0 K (Hartree): -399.495979
Internal energy at 298.15 K (Hartree): -399.486348
Enthalpy at 298.15 K (Hartree): -399.485404
Free energy at 298.15 K (Hartree): -399.530589
Heat capacity at 298.15 K (cal/mol K): 34.499
Atomization energy at 0 K (kcal/mol): -1517.79994393
Atomization energy at 298.15 K (kcal/mol): -1524.20053573
Atomization enthalpy at 298.15 K (kcal/mol): -1531.904463723
Atomization free energy at 298.15 K (kcal/mol): -1423.382429754