Molecule SMILES: Cn1cccc1CC#C
Rotational constants A, B, C (GHz): 3.03368, 1.24712, 1.00292
Dipole moment mu (Debye): 1.7236
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1211.9457
Zero-point vibrational energy (Hartree): 0.147374
Internal energy at 0 K (Hartree): -364.81341
Internal energy at 298.15 K (Hartree): -364.804445
Enthalpy at 298.15 K (Hartree): -364.8035
Free energy at 298.15 K (Hartree): -364.847449
Heat capacity at 298.15 K (cal/mol K): 33.157
Atomization energy at 0 K (kcal/mol): -1852.981366244
Atomization energy at 298.15 K (kcal/mol): -1863.354717523
Atomization enthalpy at 298.15 K (kcal/mol): -1873.430002027
Atomization free energy at 298.15 K (kcal/mol): -1731.719644557