Molecule SMILES: CC#Cc1ccc(o1)C
Rotational constants A, B, C (GHz): 5.27379, 0.77659, 0.68267
Dipole moment mu (Debye): 0.1097
Isotropic polarizability alpha (Bohr^3): 94.65
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1656.8505
Zero-point vibrational energy (Hartree): 0.134681
Internal energy at 0 K (Hartree): -384.713828
Internal energy at 298.15 K (Hartree): -384.70452
Enthalpy at 298.15 K (Hartree): -384.703575
Free energy at 298.15 K (Hartree): -384.750044
Heat capacity at 298.15 K (cal/mol K): 32.461
Atomization energy at 0 K (kcal/mol): -1802.763703501
Atomization energy at 298.15 K (kcal/mol): -1812.0332664491
Atomization enthalpy at 298.15 K (kcal/mol): -1821.515554948
Atomization free energy at 298.15 K (kcal/mol): -1689.6056330401