Molecule SMILES: COc1nc(co1)C#C
Rotational constants A, B, C (GHz): 6.8944, 0.91929, 0.81534
Dipole moment mu (Debye): 3.2254
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1336.166
Zero-point vibrational energy (Hartree): 0.099858
Internal energy at 0 K (Hartree): -436.674591
Internal energy at 298.15 K (Hartree): -436.666329
Enthalpy at 298.15 K (Hartree): -436.665385
Free energy at 298.15 K (Hartree): -436.707862
Heat capacity at 298.15 K (cal/mol K): 29.594
Atomization energy at 0 K (kcal/mol): -1493.2047286751
Atomization energy at 298.15 K (kcal/mol): -1500.4637527871
Atomization enthalpy at 298.15 K (kcal/mol): -1508.1676807801
Atomization free energy at 298.15 K (kcal/mol): -1397.690956276