Molecule SMILES: CC#Cc1cnoc1C
Rotational constants A, B, C (GHz): 3.51832, 0.95057, 0.75543
Dipole moment mu (Debye): 3.5454
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1473.0911
Zero-point vibrational energy (Hartree): 0.122922
Internal energy at 0 K (Hartree): -400.738024
Internal energy at 298.15 K (Hartree): -400.728807
Enthalpy at 298.15 K (Hartree): -400.727863
Free energy at 298.15 K (Hartree): -400.77494
Heat capacity at 298.15 K (cal/mol K): 31.471
Atomization energy at 0 K (kcal/mol): -1669.3427399211
Atomization energy at 298.15 K (kcal/mol): -1677.7802259351
Atomization enthalpy at 298.15 K (kcal/mol): -1686.670145938
Atomization free energy at 298.15 K (kcal/mol): -1563.0012997271