Molecule SMILES: Cc1ccc(o1)CC#C
Rotational constants A, B, C (GHz): 3.45546, 1.02913, 0.86835
Dipole moment mu (Debye): 0.8571
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1354.1764
Zero-point vibrational energy (Hartree): 0.134512
Internal energy at 0 K (Hartree): -384.695223
Internal energy at 298.15 K (Hartree): -384.686344
Enthalpy at 298.15 K (Hartree): -384.6854
Free energy at 298.15 K (Hartree): -384.729564
Heat capacity at 298.15 K (cal/mol K): 32.467
Atomization energy at 0 K (kcal/mol): -1791.0888985561
Atomization energy at 298.15 K (kcal/mol): -1800.6276628651
Atomization enthalpy at 298.15 K (kcal/mol): -1810.110578873
Atomization free energy at 298.15 K (kcal/mol): -1676.7542487201