Molecule SMILES: Cc1c([nH]cc1C#C)C
Rotational constants A, B, C (GHz): 3.2273, 1.24858, 0.91044
Dipole moment mu (Debye): 2.8164
Isotropic polarizability alpha (Bohr^3): 90.13
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1269.5695
Zero-point vibrational energy (Hartree): 0.146294
Internal energy at 0 K (Hartree): -364.836788
Internal energy at 298.15 K (Hartree): -364.827118
Enthalpy at 298.15 K (Hartree): -364.826174
Free energy at 298.15 K (Hartree): -364.871793
Heat capacity at 298.15 K (cal/mol K): 35.133
Atomization energy at 0 K (kcal/mol): -1867.6512716461
Atomization energy at 298.15 K (kcal/mol): -1877.5822290801
Atomization enthalpy at 298.15 K (kcal/mol): -1887.658141093
Atomization free energy at 298.15 K (kcal/mol): -1746.9957236531