Molecule SMILES: C#CC1CCCCOC1
Rotational constants A, B, C (GHz): 2.98511, 1.15695, 0.892
Dipole moment mu (Debye): 1.3211
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1329.1156
Zero-point vibrational energy (Hartree): 0.183433
Internal energy at 0 K (Hartree): -387.060022
Internal energy at 298.15 K (Hartree): -387.051029
Enthalpy at 298.15 K (Hartree): -387.050085
Free energy at 298.15 K (Hartree): -387.094121
Heat capacity at 298.15 K (cal/mol K): 34.314
Atomization energy at 0 K (kcal/mol): -2019.3183144191
Atomization energy at 298.15 K (kcal/mol): -2032.3397536781
Atomization enthalpy at 298.15 K (kcal/mol): -2044.194653706
Atomization free energy at 298.15 K (kcal/mol): -1878.089883861