Molecule SMILES: C#CCC(CC#C)CO
Rotational constants A, B, C (GHz): 3.2657, 0.87307, 0.73109
Dipole moment mu (Debye): 2.1096
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1527.5906
Zero-point vibrational energy (Hartree): 0.155598
Internal energy at 0 K (Hartree): -385.818589
Internal energy at 298.15 K (Hartree): -385.808195
Enthalpy at 298.15 K (Hartree): -385.807251
Free energy at 298.15 K (Hartree): -385.854273
Heat capacity at 298.15 K (cal/mol K): 37.942
Atomization energy at 0 K (kcal/mol): -1868.159553936
Atomization energy at 298.15 K (kcal/mol): -1878.5247475981
Atomization enthalpy at 298.15 K (kcal/mol): -1889.193655616
Atomization free energy at 298.15 K (kcal/mol): -1741.296686915