Molecule SMILES: Cc1c(cc[nH]1)CC#C
Rotational constants A, B, C (GHz): 2.94506, 1.21754, 0.9551
Dipole moment mu (Debye): 2.1178
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1249.0056
Zero-point vibrational energy (Hartree): 0.147127
Internal energy at 0 K (Hartree): -364.821598
Internal energy at 298.15 K (Hartree): -364.812429
Enthalpy at 298.15 K (Hartree): -364.811485
Free energy at 298.15 K (Hartree): -364.856091
Heat capacity at 298.15 K (cal/mol K): 33.929
Atomization energy at 0 K (kcal/mol): -1858.1194099361
Atomization energy at 298.15 K (kcal/mol): -1868.3647493791
Atomization enthalpy at 298.15 K (kcal/mol): -1878.440661392
Atomization free energy at 298.15 K (kcal/mol): -1737.1425773351