Molecule SMILES: COc1conc1C#C
Rotational constants A, B, C (GHz): 2.27295, 1.59427, 0.94267
Dipole moment mu (Debye): 3.8677
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1169.7627
Zero-point vibrational energy (Hartree): 0.099526
Internal energy at 0 K (Hartree): -436.625439
Internal energy at 298.15 K (Hartree): -436.617294
Enthalpy at 298.15 K (Hartree): -436.61635
Free energy at 298.15 K (Hartree): -436.658477
Heat capacity at 298.15 K (cal/mol K): 29.585
Atomization energy at 0 K (kcal/mol): -1462.361406307
Atomization energy at 298.15 K (kcal/mol): -1469.6938489721
Atomization enthalpy at 298.15 K (kcal/mol): -1477.397776965
Atomization free energy at 298.15 K (kcal/mol): -1366.701424311