Molecule SMILES: C#CC#CCCC1CO1
Rotational constants A, B, C (GHz): 8.83802, 0.48345, 0.47547
Dipole moment mu (Debye): 1.9109
Isotropic polarizability alpha (Bohr^3): 91.89
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 2210.4659
Zero-point vibrational energy (Hartree): 0.133381
Internal energy at 0 K (Hartree): -384.614471
Internal energy at 298.15 K (Hartree): -384.604947
Enthalpy at 298.15 K (Hartree): -384.604003
Free energy at 298.15 K (Hartree): -384.650039
Heat capacity at 298.15 K (cal/mol K): 33.774
Atomization energy at 0 K (kcal/mol): -1740.416291788
Atomization energy at 298.15 K (kcal/mol): -1749.5503127921
Atomization enthalpy at 298.15 K (kcal/mol): -1759.0332288
Atomization free energy at 298.15 K (kcal/mol): -1626.8515954951