Molecule SMILES: CC#CC(CO)CCO
Rotational constants A, B, C (GHz): 1.40833, 1.02954, 0.61906
Dipole moment mu (Debye): 1.7848
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1815.9484
Zero-point vibrational energy (Hartree): 0.179122
Internal energy at 0 K (Hartree): -424.19256
Internal energy at 298.15 K (Hartree): -424.18071
Enthalpy at 298.15 K (Hartree): -424.179766
Free energy at 298.15 K (Hartree): -424.231844
Heat capacity at 298.15 K (cal/mol K): 39.801
Atomization energy at 0 K (kcal/mol): -1965.8112494981
Atomization energy at 298.15 K (kcal/mol): -1977.039268035
Atomization enthalpy at 298.15 K (kcal/mol): -1988.894168063
Atomization free energy at 298.15 K (kcal/mol): -1827.5804294331