Molecule SMILES: COc1ncc(o1)C#C
Rotational constants A, B, C (GHz): 6.46786, 0.93459, 0.82084
Dipole moment mu (Debye): 0.8398
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1330.4193
Zero-point vibrational energy (Hartree): 0.100261
Internal energy at 0 K (Hartree): -436.681927
Internal energy at 298.15 K (Hartree): -436.673735
Enthalpy at 298.15 K (Hartree): -436.67279
Free energy at 298.15 K (Hartree): -436.714984
Heat capacity at 298.15 K (cal/mol K): 29.329
Atomization energy at 0 K (kcal/mol): -1497.808134699
Atomization energy at 298.15 K (kcal/mol): -1505.111084441
Atomization enthalpy at 298.15 K (kcal/mol): -1512.814384925
Atomization free energy at 298.15 K (kcal/mol): -1402.160075374