Molecule SMILES: COc1cnc([nH]1)C#C
Rotational constants A, B, C (GHz): 4.02232, 1.04849, 0.83616
Dipole moment mu (Debye): 5.0225
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1309.7158
Zero-point vibrational energy (Hartree): 0.112165
Internal energy at 0 K (Hartree): -416.796328
Internal energy at 298.15 K (Hartree): -416.787791
Enthalpy at 298.15 K (Hartree): -416.786847
Free energy at 298.15 K (Hartree): -416.830283
Heat capacity at 298.15 K (cal/mol K): 30.946
Atomization energy at 0 K (kcal/mol): -1557.3248533131
Atomization energy at 298.15 K (kcal/mol): -1565.299865194
Atomization enthalpy at 298.15 K (kcal/mol): -1573.596789192
Atomization free energy at 298.15 K (kcal/mol): -1455.5027329371