Molecule SMILES: Cc1c(cn[nH]1)CC#C
Rotational constants A, B, C (GHz): 2.99688, 1.22107, 0.95818
Dipole moment mu (Debye): 2.3555
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1224.8612
Zero-point vibrational energy (Hartree): 0.136033
Internal energy at 0 K (Hartree): -380.865054
Internal energy at 298.15 K (Hartree): -380.856109
Enthalpy at 298.15 K (Hartree): -380.855165
Free energy at 298.15 K (Hartree): -380.899535
Heat capacity at 298.15 K (cal/mol K): 32.379
Atomization energy at 0 K (kcal/mol): -1736.784269696
Atomization energy at 298.15 K (kcal/mol): -1746.2809909021
Atomization enthalpy at 298.15 K (kcal/mol): -1755.76390691
Atomization free energy at 298.15 K (kcal/mol): -1622.1772809541