Molecule SMILES: Cc1c(c[nH]n1)C#C
Rotational constants A, B, C (GHz): 3.57937, 1.90242, 1.25181
Dipole moment mu (Debye): 1.8071
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 915.9686
Zero-point vibrational energy (Hartree): 0.107624
Internal energy at 0 K (Hartree): -341.585986
Internal energy at 298.15 K (Hartree): -341.578461
Enthalpy at 298.15 K (Hartree): -341.577517
Free energy at 298.15 K (Hartree): -341.617845
Heat capacity at 298.15 K (cal/mol K): 27.685
Atomization energy at 0 K (kcal/mol): -1465.857258946
Atomization energy at 298.15 K (kcal/mol): -1473.578757191
Atomization enthalpy at 298.15 K (kcal/mol): -1481.283312693
Atomization free energy at 298.15 K (kcal/mol): -1372.103021783