Molecule SMILES: CC#CC(C#C)C#CC
Rotational constants A, B, C (GHz): 1.77378, 0.93227, 0.64109
Dipole moment mu (Debye): 0.893
Isotropic polarizability alpha (Bohr^3): 91.4
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1775.2904
Zero-point vibrational energy (Hartree): 0.13108
Internal energy at 0 K (Hartree): -347.461178
Internal energy at 298.15 K (Hartree): -347.44989
Enthalpy at 298.15 K (Hartree): -347.448946
Free energy at 298.15 K (Hartree): -347.501331
Heat capacity at 298.15 K (cal/mol K): 37.3
Atomization energy at 0 K (kcal/mol): -1780.8994074141
Atomization energy at 298.15 K (kcal/mol): -1788.9271300511
Atomization enthalpy at 298.15 K (kcal/mol): -1798.410046059
Atomization free energy at 298.15 K (kcal/mol): -1670.4678635581