Molecule SMILES: CC#Cc1c[nH]nc1
Rotational constants A, B, C (GHz): 9.02818, 0.97825, 0.8875
Dipole moment mu (Debye): 2.2293
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1252.8326
Zero-point vibrational energy (Hartree): 0.108651
Internal energy at 0 K (Hartree): -341.588249
Internal energy at 298.15 K (Hartree): -341.580617
Enthalpy at 298.15 K (Hartree): -341.579673
Free energy at 298.15 K (Hartree): -341.622225
Heat capacity at 298.15 K (cal/mol K): 26.469
Atomization energy at 0 K (kcal/mol): -1467.2773118131
Atomization energy at 298.15 K (kcal/mol): -1474.9316665951
Atomization enthalpy at 298.15 K (kcal/mol): -1482.636222097
Atomization free energy at 298.15 K (kcal/mol): -1374.8515112031