Molecule SMILES: C1CC2CC=CC3C1C23
Rotational constants A, B, C (GHz): 2.44678, 2.02342, 1.58235
Dipole moment mu (Debye): 0.3487
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 959.173
Zero-point vibrational energy (Hartree): 0.187332
Internal energy at 0 K (Hartree): -349.971741
Internal energy at 298.15 K (Hartree): -349.964832
Enthalpy at 298.15 K (Hartree): -349.963888
Free energy at 298.15 K (Hartree): -350.00287
Heat capacity at 298.15 K (cal/mol K): 29.254
Atomization energy at 0 K (kcal/mol): -2100.5970451531
Atomization energy at 298.15 K (kcal/mol): -2114.9268406771
Atomization enthalpy at 298.15 K (kcal/mol): -2126.781740705
Atomization free energy at 298.15 K (kcal/mol): -1957.760936537