Molecule SMILES: C#CCc1c[nH]cc1O
Rotational constants A, B, C (GHz): 3.29402, 1.26035, 0.97204
Dipole moment mu (Debye): 2.2183
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1175.1228
Zero-point vibrational energy (Hartree): 0.124038
Internal energy at 0 K (Hartree): -400.744784
Internal energy at 298.15 K (Hartree): -400.73626
Enthalpy at 298.15 K (Hartree): -400.735316
Free energy at 298.15 K (Hartree): -400.777874
Heat capacity at 298.15 K (cal/mol K): 32.586
Atomization energy at 0 K (kcal/mol): -1673.584700761
Atomization energy at 298.15 K (kcal/mol): -1682.457050512
Atomization enthalpy at 298.15 K (kcal/mol): -1691.346970515
Atomization free energy at 298.15 K (kcal/mol): -1564.842411133