Molecule SMILES: COc1cnc(o1)C#C
Rotational constants A, B, C (GHz): 3.83195, 1.12128, 0.87225
Dipole moment mu (Debye): 3.1645
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1252.6733
Zero-point vibrational energy (Hartree): 0.0997
Internal energy at 0 K (Hartree): -436.669695
Internal energy at 298.15 K (Hartree): -436.661387
Enthalpy at 298.15 K (Hartree): -436.660443
Free energy at 298.15 K (Hartree): -436.703428
Heat capacity at 298.15 K (cal/mol K): 29.536
Atomization energy at 0 K (kcal/mol): -1490.132444611
Atomization energy at 298.15 K (kcal/mol): -1497.3626033091
Atomization enthalpy at 298.15 K (kcal/mol): -1505.066531302
Atomization free energy at 298.15 K (kcal/mol): -1394.90858137