Molecule SMILES: CCc1c[nH]c(n1)C#C
Rotational constants A, B, C (GHz): 4.13694, 0.96223, 0.81801
Dipole moment mu (Debye): 3.2686
Isotropic polarizability alpha (Bohr^3): 87.9
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1405.0953
Zero-point vibrational energy (Hartree): 0.136168
Internal energy at 0 K (Hartree): -380.889091
Internal energy at 298.15 K (Hartree): -380.880361
Enthalpy at 298.15 K (Hartree): -380.879416
Free energy at 298.15 K (Hartree): -380.922931
Heat capacity at 298.15 K (cal/mol K): 32.381
Atomization energy at 0 K (kcal/mol): -1751.867703529
Atomization energy at 298.15 K (kcal/mol): -1761.49933917
Atomization enthalpy at 298.15 K (kcal/mol): -1770.981627669
Atomization free energy at 298.15 K (kcal/mol): -1636.858481518