Molecule SMILES: C#CCC(CC#C)O
Rotational constants A, B, C (GHz): 6.60234, 0.91678, 0.85629
Dipole moment mu (Debye): 1.7616
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1304.0142
Zero-point vibrational energy (Hartree): 0.126286
Internal energy at 0 K (Hartree): -346.530785
Internal energy at 298.15 K (Hartree): -346.521389
Enthalpy at 298.15 K (Hartree): -346.520445
Free energy at 298.15 K (Hartree): -346.565072
Heat capacity at 298.15 K (cal/mol K): 33.611
Atomization energy at 0 K (kcal/mol): -1591.750624562
Atomization energy at 298.15 K (kcal/mol): -1600.075786465
Atomization enthalpy at 298.15 K (kcal/mol): -1608.966333977
Atomization free energy at 298.15 K (kcal/mol): -1486.509207645