Molecule SMILES: COc1cnoc1C#C
Rotational constants A, B, C (GHz): 2.36794, 1.53876, 0.93827
Dipole moment mu (Debye): 3.5201
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1176.1188
Zero-point vibrational energy (Hartree): 0.099505
Internal energy at 0 K (Hartree): -436.627537
Internal energy at 298.15 K (Hartree): -436.619326
Enthalpy at 298.15 K (Hartree): -436.618381
Free energy at 298.15 K (Hartree): -436.660821
Heat capacity at 298.15 K (cal/mol K): 29.554
Atomization energy at 0 K (kcal/mol): -1463.6779201891
Atomization energy at 298.15 K (kcal/mol): -1470.9689472601
Atomization enthalpy at 298.15 K (kcal/mol): -1478.672247744
Atomization free energy at 298.15 K (kcal/mol): -1368.172305407