Molecule SMILES: Cc1c[nH]nc1CC#C
Rotational constants A, B, C (GHz): 2.90663, 1.25612, 0.97832
Dipole moment mu (Debye): 2.3232
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1212.2808
Zero-point vibrational energy (Hartree): 0.1359
Internal energy at 0 K (Hartree): -380.865701
Internal energy at 298.15 K (Hartree): -380.8568
Enthalpy at 298.15 K (Hartree): -380.855856
Free energy at 298.15 K (Hartree): -380.899785
Heat capacity at 298.15 K (cal/mol K): 32.586
Atomization energy at 0 K (kcal/mol): -1737.190268019
Atomization energy at 298.15 K (kcal/mol): -1746.714599621
Atomization enthalpy at 298.15 K (kcal/mol): -1756.197515629
Atomization free energy at 298.15 K (kcal/mol): -1622.3341582041