Molecule SMILES: CC#CCOCC(C)O
Rotational constants A, B, C (GHz): 3.47682, 0.58747, 0.56432
Dipole moment mu (Debye): 2.3263
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 2078.1996
Zero-point vibrational energy (Hartree): 0.178793
Internal energy at 0 K (Hartree): -424.191805
Internal energy at 298.15 K (Hartree): -424.180363
Enthalpy at 298.15 K (Hartree): -424.179418
Free energy at 298.15 K (Hartree): -424.230865
Heat capacity at 298.15 K (cal/mol K): 38.943
Atomization energy at 0 K (kcal/mol): -1965.3374802031
Atomization energy at 298.15 K (kcal/mol): -1976.821522412
Atomization enthalpy at 298.15 K (kcal/mol): -1988.675794931
Atomization free energy at 298.15 K (kcal/mol): -1826.966098122