Molecule SMILES: Cc1cc(c(o1)C)C#C
Rotational constants A, B, C (GHz): 3.05558, 1.22424, 0.88365
Dipole moment mu (Debye): 0.8192
Isotropic polarizability alpha (Bohr^3): 86.95
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1298.4747
Zero-point vibrational energy (Hartree): 0.133857
Internal energy at 0 K (Hartree): -384.710992
Internal energy at 298.15 K (Hartree): -384.701789
Enthalpy at 298.15 K (Hartree): -384.700845
Free energy at 298.15 K (Hartree): -384.744866
Heat capacity at 298.15 K (cal/mol K): 33.63
Atomization energy at 0 K (kcal/mol): -1800.984087977
Atomization energy at 298.15 K (kcal/mol): -1810.3195393701
Atomization enthalpy at 298.15 K (kcal/mol): -1819.802455378
Atomization free energy at 298.15 K (kcal/mol): -1686.3563914381