Molecule SMILES: COc1c(cn[nH]1)C#C
Rotational constants A, B, C (GHz): 2.34562, 1.54763, 0.93804
Dipole moment mu (Debye): 3.7081
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1189.0375
Zero-point vibrational energy (Hartree): 0.112543
Internal energy at 0 K (Hartree): -416.782488
Internal energy at 298.15 K (Hartree): -416.773988
Enthalpy at 298.15 K (Hartree): -416.773043
Free energy at 298.15 K (Hartree): -416.815912
Heat capacity at 298.15 K (cal/mol K): 30.949
Atomization energy at 0 K (kcal/mol): -1548.640128753
Atomization energy at 298.15 K (kcal/mol): -1556.638358467
Atomization enthalpy at 298.15 K (kcal/mol): -1564.934654956
Atomization free energy at 298.15 K (kcal/mol): -1446.4848010981