Molecule SMILES: C(CC#CCO)CO
Rotational constants A, B, C (GHz): 8.13556, 0.53612, 0.52474
Dipole moment mu (Debye): 1.3163
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 2058.7621
Zero-point vibrational energy (Hartree): 0.151172
Internal energy at 0 K (Hartree): -384.895968
Internal energy at 298.15 K (Hartree): -384.885682
Enthalpy at 298.15 K (Hartree): -384.884737
Free energy at 298.15 K (Hartree): -384.933565
Heat capacity at 298.15 K (cal/mol K): 34.074
Atomization energy at 0 K (kcal/mol): -1683.887771032
Atomization energy at 298.15 K (kcal/mol): -1693.430927904
Atomization enthalpy at 298.15 K (kcal/mol): -1703.506839917
Atomization free energy at 298.15 K (kcal/mol): -1567.096423461