Molecule SMILES: Cn1cc(c(c1)O)C#C
Rotational constants A, B, C (GHz): 3.22508, 1.22677, 0.89374
Dipole moment mu (Debye): 2.4518
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1255.9393
Zero-point vibrational energy (Hartree): 0.12333
Internal energy at 0 K (Hartree): -400.751627
Internal energy at 298.15 K (Hartree): -400.74262
Enthalpy at 298.15 K (Hartree): -400.741675
Free energy at 298.15 K (Hartree): -400.785908
Heat capacity at 298.15 K (cal/mol K): 33.125
Atomization energy at 0 K (kcal/mol): -1677.878744848
Atomization energy at 298.15 K (kcal/mol): -1686.448007752
Atomization enthalpy at 298.15 K (kcal/mol): -1695.337300246
Atomization free energy at 298.15 K (kcal/mol): -1569.883818439