Molecule SMILES: COc1c(cc[nH]1)C#C
Rotational constants A, B, C (GHz): 2.25079, 1.73606, 0.98621
Dipole moment mu (Debye): 2.0275
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.1849
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1146.6543
Zero-point vibrational energy (Hartree): 0.123716
Internal energy at 0 K (Hartree): -400.7437
Internal energy at 298.15 K (Hartree): -400.734884
Enthalpy at 298.15 K (Hartree): -400.73394
Free energy at 298.15 K (Hartree): -400.777754
Heat capacity at 298.15 K (cal/mol K): 32.53
Atomization energy at 0 K (kcal/mol): -1672.9044810051
Atomization energy at 298.15 K (kcal/mol): -1681.5935981281
Atomization enthalpy at 298.15 K (kcal/mol): -1690.483518131
Atomization free energy at 298.15 K (kcal/mol): -1564.7671100531