Molecule SMILES: C#CC1=CCCOC1
Rotational constants A, B, C (GHz): 4.8351, 1.45202, 1.16181
Dipole moment mu (Debye): 1.1739
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1005.7881
Zero-point vibrational energy (Hartree): 0.130906
Internal energy at 0 K (Hartree): -346.580212
Internal energy at 298.15 K (Hartree): -346.572849
Enthalpy at 298.15 K (Hartree): -346.571905
Free energy at 298.15 K (Hartree): -346.611691
Heat capacity at 298.15 K (cal/mol K): 28.049
Atomization energy at 0 K (kcal/mol): -1622.7665119051
Atomization energy at 298.15 K (kcal/mol): -1632.3673996051
Atomization enthalpy at 298.15 K (kcal/mol): -1641.257947117
Atomization free energy at 298.15 K (kcal/mol): -1515.7630497161