Molecule SMILES: CC(C)OCC#CCO
Rotational constants A, B, C (GHz): 2.82348, 0.63407, 0.60349
Dipole moment mu (Debye): 1.217
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1970.965
Zero-point vibrational energy (Hartree): 0.178931
Internal energy at 0 K (Hartree): -424.184953
Internal energy at 298.15 K (Hartree): -424.17361
Enthalpy at 298.15 K (Hartree): -424.172666
Free energy at 298.15 K (Hartree): -424.223768
Heat capacity at 298.15 K (cal/mol K): 39.113
Atomization energy at 0 K (kcal/mol): -1961.0377885351
Atomization energy at 298.15 K (kcal/mol): -1972.583954135
Atomization enthalpy at 298.15 K (kcal/mol): -1984.438854163
Atomization free energy at 298.15 K (kcal/mol): -1822.512666749