Molecule SMILES: CCC(C#N)C#CC=O
Rotational constants A, B, C (GHz): 3.08191, 0.71361, 0.59512
Dipole moment mu (Debye): 2.4231
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.0766
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1790.3727
Zero-point vibrational energy (Hartree): 0.121565
Internal energy at 0 K (Hartree): -400.739091
Internal energy at 298.15 K (Hartree): -400.72898
Enthalpy at 298.15 K (Hartree): -400.728036
Free energy at 298.15 K (Hartree): -400.776056
Heat capacity at 298.15 K (cal/mol K): 33.546
Atomization energy at 0 K (kcal/mol): -1670.012292024
Atomization energy at 298.15 K (kcal/mol): -1677.888784992
Atomization enthalpy at 298.15 K (kcal/mol): -1686.778704995
Atomization free energy at 298.15 K (kcal/mol): -1563.701599771