Molecule SMILES: C#CC(CCCO)C#C
Rotational constants A, B, C (GHz): 2.75116, 0.75195, 0.6129
Dipole moment mu (Debye): 1.597
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1776.7873
Zero-point vibrational energy (Hartree): 0.155283
Internal energy at 0 K (Hartree): -385.811544
Internal energy at 298.15 K (Hartree): -385.800791
Enthalpy at 298.15 K (Hartree): -385.799847
Free energy at 298.15 K (Hartree): -385.84809
Heat capacity at 298.15 K (cal/mol K): 38.233
Atomization energy at 0 K (kcal/mol): -1863.7387530311
Atomization energy at 298.15 K (kcal/mol): -1873.878670962
Atomization enthalpy at 298.15 K (kcal/mol): -1884.54757898
Atomization free energy at 298.15 K (kcal/mol): -1737.416798768