Molecule SMILES: O=CC(C#N)C#CC#C
Rotational constants A, B, C (GHz): 2.67492, 0.83015, 0.65356
Dipole moment mu (Debye): 3.219
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.0732
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1580.8444
Zero-point vibrational energy (Hartree): 0.074041
Internal energy at 0 K (Hartree): -398.299653
Internal energy at 298.15 K (Hartree): -398.290501
Enthalpy at 298.15 K (Hartree): -398.289556
Free energy at 298.15 K (Hartree): -398.334864
Heat capacity at 298.15 K (cal/mol K): 31.043
Atomization energy at 0 K (kcal/mol): -1394.94623191
Atomization energy at 298.15 K (kcal/mol): -1399.8702950331
Atomization enthalpy at 298.15 K (kcal/mol): -1406.387603507
Atomization free energy at 298.15 K (kcal/mol): -1314.276812415