Molecule SMILES: C#CC1(OCCO1)CO
Rotational constants A, B, C (GHz): 2.27033, 1.5432, 1.23392
Dipole moment mu (Debye): 2.7067
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1081.2987
Zero-point vibrational energy (Hartree): 0.134116
Internal energy at 0 K (Hartree): -458.915034
Internal energy at 298.15 K (Hartree): -458.905869
Enthalpy at 298.15 K (Hartree): -458.904925
Free energy at 298.15 K (Hartree): -458.951042
Heat capacity at 298.15 K (cal/mol K): 32.722
Atomization energy at 0 K (kcal/mol): -1655.6705738291
Atomization energy at 298.15 K (kcal/mol): -1665.028615546
Atomization enthalpy at 298.15 K (kcal/mol): -1674.511531554
Atomization free energy at 298.15 K (kcal/mol): -1541.869934152