Molecule SMILES: CCCC(C#C)(C#C)O
Rotational constants A, B, C (GHz): 2.12719, 1.10453, 0.90842
Dipole moment mu (Debye): 1.4104
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1404.0178
Zero-point vibrational energy (Hartree): 0.154041
Internal energy at 0 K (Hartree): -385.813742
Internal energy at 298.15 K (Hartree): -385.802891
Enthalpy at 298.15 K (Hartree): -385.801947
Free energy at 298.15 K (Hartree): -385.849474
Heat capacity at 298.15 K (cal/mol K): 39.518
Atomization energy at 0 K (kcal/mol): -1865.118017813
Atomization energy at 298.15 K (kcal/mol): -1875.196439862
Atomization enthalpy at 298.15 K (kcal/mol): -1885.86534788
Atomization free energy at 298.15 K (kcal/mol): -1738.285271224