Molecule SMILES: Cc1cc(co1)C#C
Rotational constants A, B, C (GHz): 7.07234, 1.25819, 1.07531
Dipole moment mu (Debye): 1.0056
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1053.9561
Zero-point vibrational energy (Hartree): 0.106399
Internal energy at 0 K (Hartree): -345.411154
Internal energy at 298.15 K (Hartree): -345.403697
Enthalpy at 298.15 K (Hartree): -345.402753
Free energy at 298.15 K (Hartree): -345.442788
Heat capacity at 298.15 K (cal/mol K): 27.604
Atomization energy at 0 K (kcal/mol): -1517.0237152971
Atomization energy at 298.15 K (kcal/mol): -1524.7885116631
Atomization enthalpy at 298.15 K (kcal/mol): -1532.493067165
Atomization free energy at 298.15 K (kcal/mol): -1423.4884787751