Molecule SMILES: Cc1c(n[nH]c1C#C)C
Rotational constants A, B, C (GHz): 3.28145, 1.26297, 0.92239
Dipole moment mu (Debye): 1.3764
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1242.1926
Zero-point vibrational energy (Hartree): 0.135168
Internal energy at 0 K (Hartree): -380.88022
Internal energy at 298.15 K (Hartree): -380.870963
Enthalpy at 298.15 K (Hartree): -380.870019
Free energy at 298.15 K (Hartree): -380.914165
Heat capacity at 298.15 K (cal/mol K): 33.63
Atomization energy at 0 K (kcal/mol): -1746.30107119
Atomization energy at 298.15 K (kcal/mol): -1755.602009588
Atomization enthalpy at 298.15 K (kcal/mol): -1765.084925596
Atomization free energy at 298.15 K (kcal/mol): -1631.3577376241