Molecule SMILES: C#CCc1cc(n[nH]1)O
Rotational constants A, B, C (GHz): 5.92761, 0.90455, 0.78857
Dipole moment mu (Debye): 2.18
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1357.1285
Zero-point vibrational energy (Hartree): 0.112828
Internal energy at 0 K (Hartree): -416.797619
Internal energy at 298.15 K (Hartree): -416.78927
Enthalpy at 298.15 K (Hartree): -416.788326
Free energy at 298.15 K (Hartree): -416.831649
Heat capacity at 298.15 K (cal/mol K): 30.948
Atomization energy at 0 K (kcal/mol): -1558.134967432
Atomization energy at 298.15 K (kcal/mol): -1566.227951005
Atomization enthalpy at 298.15 K (kcal/mol): -1574.524875003
Atomization free energy at 298.15 K (kcal/mol): -1456.359910231