Molecule SMILES: C1CC=CC=CCC=C1
Rotational constants A, B, C (GHz): 2.12972, 1.74777, 1.07249
Dipole moment mu (Debye): 0.1548
Isotropic polarizability alpha (Bohr^3): 92.12
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1170.0739
Zero-point vibrational energy (Hartree): 0.184878
Internal energy at 0 K (Hartree): -349.957539
Internal energy at 298.15 K (Hartree): -349.949353
Enthalpy at 298.15 K (Hartree): -349.948409
Free energy at 298.15 K (Hartree): -349.989903
Heat capacity at 298.15 K (cal/mol K): 32.784
Atomization energy at 0 K (kcal/mol): -2091.685162335
Atomization energy at 298.15 K (kcal/mol): -2105.213628866
Atomization enthalpy at 298.15 K (kcal/mol): -2117.068528894
Atomization free energy at 298.15 K (kcal/mol): -1949.6240273341