Molecule SMILES: O=CC(C#C)C#CC#N
Rotational constants A, B, C (GHz): 2.68464, 0.82131, 0.64925
Dipole moment mu (Debye): 3.8278
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): -0.0747
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1580.9539
Zero-point vibrational energy (Hartree): 0.074218
Internal energy at 0 K (Hartree): -398.294793
Internal energy at 298.15 K (Hartree): -398.285662
Enthalpy at 298.15 K (Hartree): -398.284718
Free energy at 298.15 K (Hartree): -398.330056
Heat capacity at 298.15 K (cal/mol K): 30.813
Atomization energy at 0 K (kcal/mol): -1391.8965381701
Atomization energy at 298.15 K (kcal/mol): -1396.833778982
Atomization enthalpy at 298.15 K (kcal/mol): -1403.351714965
Atomization free energy at 298.15 K (kcal/mol): -1311.2597491431