Molecule SMILES: Cc1c[nH]c(c1C)C#C
Rotational constants A, B, C (GHz): 3.2134, 1.25437, 0.91237
Dipole moment mu (Debye): 1.3664
Isotropic polarizability alpha (Bohr^3): 92.11
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1268.6672
Zero-point vibrational energy (Hartree): 0.146454
Internal energy at 0 K (Hartree): -364.837026
Internal energy at 298.15 K (Hartree): -364.827536
Enthalpy at 298.15 K (Hartree): -364.826591
Free energy at 298.15 K (Hartree): -364.870975
Heat capacity at 298.15 K (cal/mol K): 35.091
Atomization energy at 0 K (kcal/mol): -1867.800618788
Atomization energy at 298.15 K (kcal/mol): -1877.8445278421
Atomization enthalpy at 298.15 K (kcal/mol): -1887.919812346
Atomization free energy at 298.15 K (kcal/mol): -1746.482421291