Molecule SMILES: COc1c([nH]cn1)C#C
Rotational constants A, B, C (GHz): 2.46712, 1.51097, 0.94263
Dipole moment mu (Debye): 2.0798
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1186.5215
Zero-point vibrational energy (Hartree): 0.112606
Internal energy at 0 K (Hartree): -416.808836
Internal energy at 298.15 K (Hartree): -416.800336
Enthalpy at 298.15 K (Hartree): -416.799392
Free energy at 298.15 K (Hartree): -416.842214
Heat capacity at 298.15 K (cal/mol K): 30.893
Atomization energy at 0 K (kcal/mol): -1565.173735885
Atomization energy at 298.15 K (kcal/mol): -1573.1719655991
Atomization enthalpy at 298.15 K (kcal/mol): -1581.468889597
Atomization free energy at 298.15 K (kcal/mol): -1462.9895428161