Molecule SMILES: COc1ccc(o1)C#C
Rotational constants A, B, C (GHz): 3.61928, 1.12418, 0.86244
Dipole moment mu (Debye): 1.1703
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1278.9367
Zero-point vibrational energy (Hartree): 0.111142
Internal energy at 0 K (Hartree): -420.615294
Internal energy at 298.15 K (Hartree): -420.606785
Enthalpy at 298.15 K (Hartree): -420.605841
Free energy at 298.15 K (Hartree): -420.648953
Heat capacity at 298.15 K (cal/mol K): 30.868
Atomization energy at 0 K (kcal/mol): -1604.5994988461
Atomization energy at 298.15 K (kcal/mol): -1612.592708488
Atomization enthalpy at 298.15 K (kcal/mol): -1620.889632486
Atomization free energy at 298.15 K (kcal/mol): -1502.9518259721