Molecule SMILES: CC#CCOCC1CC1
Rotational constants A, B, C (GHz): 5.7807, 0.51051, 0.48443
Dipole moment mu (Debye): 0.6667
Isotropic polarizability alpha (Bohr^3): 90.02
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 2310.4399
Zero-point vibrational energy (Hartree): 0.179836
Internal energy at 0 K (Hartree): -387.03884
Internal energy at 298.15 K (Hartree): -387.028052
Enthalpy at 298.15 K (Hartree): -387.027107
Free energy at 298.15 K (Hartree): -387.077985
Heat capacity at 298.15 K (cal/mol K): 36.695
Atomization energy at 0 K (kcal/mol): -2006.026418781
Atomization energy at 298.15 K (kcal/mol): -2017.9214793851
Atomization enthalpy at 298.15 K (kcal/mol): -2029.775751904
Atomization free energy at 298.15 K (kcal/mol): -1867.9643986371