Molecule SMILES: CC#CC#CC(C)CO
Rotational constants A, B, C (GHz): 5.75731, 0.48012, 0.45301
Dipole moment mu (Debye): 1.4656
Isotropic polarizability alpha (Bohr^3): 100.95
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 2406.7682
Zero-point vibrational energy (Hartree): 0.156109
Internal energy at 0 K (Hartree): -385.850539
Internal energy at 298.15 K (Hartree): -385.839308
Enthalpy at 298.15 K (Hartree): -385.838364
Free energy at 298.15 K (Hartree): -385.888762
Heat capacity at 298.15 K (cal/mol K): 38.054
Atomization energy at 0 K (kcal/mol): -1888.2084664861
Atomization energy at 298.15 K (kcal/mol): -1898.0484351151
Atomization enthalpy at 298.15 K (kcal/mol): -1908.717343133
Atomization free energy at 298.15 K (kcal/mol): -1762.9388448161