Molecule SMILES: CC#CCCC(O)C#C
Rotational constants A, B, C (GHz): 4.19454, 0.5632, 0.51472
Dipole moment mu (Debye): 1.4417
Isotropic polarizability alpha (Bohr^3): 87.55
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 2119.5343
Zero-point vibrational energy (Hartree): 0.155132
Internal energy at 0 K (Hartree): -385.830409
Internal energy at 298.15 K (Hartree): -385.819226
Enthalpy at 298.15 K (Hartree): -385.818282
Free energy at 298.15 K (Hartree): -385.869266
Heat capacity at 298.15 K (cal/mol K): 38.385
Atomization energy at 0 K (kcal/mol): -1875.576710316
Atomization energy at 298.15 K (kcal/mol): -1885.4467993771
Atomization enthalpy at 298.15 K (kcal/mol): -1896.115707395
Atomization free energy at 298.15 K (kcal/mol): -1750.7049293521