Molecule SMILES: C1C=CC=CC=CC#C1
Rotational constants A, B, C (GHz): 2.49072, 1.6124, 0.987
Dipole moment mu (Debye): 0.802
Isotropic polarizability alpha (Bohr^3): 98.07
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1435
Electronic spatial extent r2 (Bohr^2): 1166.7598
Zero-point vibrational energy (Hartree): 0.137922
Internal energy at 0 K (Hartree): -347.51376
Internal energy at 298.15 K (Hartree): -347.505835
Enthalpy at 298.15 K (Hartree): -347.504891
Free energy at 298.15 K (Hartree): -347.547517
Heat capacity at 298.15 K (cal/mol K): 29.952
Atomization energy at 0 K (kcal/mol): -1813.895085652
Atomization energy at 298.15 K (kcal/mol): -1824.0331210561
Atomization enthalpy at 298.15 K (kcal/mol): -1833.516037064
Atomization free energy at 298.15 K (kcal/mol): -1699.4499942321