Molecule SMILES: Cn1ccc(c1)CC#C
Rotational constants A, B, C (GHz): 3.54289, 1.02435, 0.80264
Dipole moment mu (Debye): 2.048
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1405.0267
Zero-point vibrational energy (Hartree): 0.147011
Internal energy at 0 K (Hartree): -364.813321
Internal energy at 298.15 K (Hartree): -364.804167
Enthalpy at 298.15 K (Hartree): -364.803223
Free energy at 298.15 K (Hartree): -364.848164
Heat capacity at 298.15 K (cal/mol K): 33.387
Atomization energy at 0 K (kcal/mol): -1852.925517943
Atomization energy at 298.15 K (kcal/mol): -1863.1802700211
Atomization enthalpy at 298.15 K (kcal/mol): -1873.256182034
Atomization free energy at 298.15 K (kcal/mol): -1732.168313492