Molecule SMILES: C#CC(CCO)CCO
Rotational constants A, B, C (GHz): 2.73338, 0.71157, 0.58763
Dipole moment mu (Debye): 2.3251
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1870.8075
Zero-point vibrational energy (Hartree): 0.179198
Internal energy at 0 K (Hartree): -424.18036
Internal energy at 298.15 K (Hartree): -424.169026
Enthalpy at 298.15 K (Hartree): -424.168081
Free energy at 298.15 K (Hartree): -424.217679
Heat capacity at 298.15 K (cal/mol K): 39.622
Atomization energy at 0 K (kcal/mol): -1958.1556396981
Atomization energy at 298.15 K (kcal/mol): -1969.7074528791
Atomization enthalpy at 298.15 K (kcal/mol): -1981.561725398
Atomization free energy at 298.15 K (kcal/mol): -1818.6917644481