Molecule SMILES: C#CCOc1cc[nH]c1
Rotational constants A, B, C (GHz): 7.22599, 0.77547, 0.7034
Dipole moment mu (Debye): 2.7027
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1523.526
Zero-point vibrational energy (Hartree): 0.123794
Internal energy at 0 K (Hartree): -400.727328
Internal energy at 298.15 K (Hartree): -400.718817
Enthalpy at 298.15 K (Hartree): -400.717873
Free energy at 298.15 K (Hartree): -400.761016
Heat capacity at 298.15 K (cal/mol K): 31.564
Atomization energy at 0 K (kcal/mol): -1662.6309036571
Atomization energy at 298.15 K (kcal/mol): -1671.511411025
Atomization enthalpy at 298.15 K (kcal/mol): -1680.401331028
Atomization free energy at 298.15 K (kcal/mol): -1554.263864411