Molecule SMILES: CC1=CC(=CCCC1)C
Rotational constants A, B, C (GHz): 2.0236, 1.49807, 0.90049
Dipole moment mu (Debye): 0.6243
Isotropic polarizability alpha (Bohr^3): 98.2
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1377.054
Zero-point vibrational energy (Hartree): 0.20661
Internal energy at 0 K (Hartree): -351.187091
Internal energy at 298.15 K (Hartree): -351.177664
Enthalpy at 298.15 K (Hartree): -351.17672
Free energy at 298.15 K (Hartree): -351.221829
Heat capacity at 298.15 K (cal/mol K): 36.172
Atomization energy at 0 K (kcal/mol): -2235.3884883891
Atomization energy at 298.15 K (kcal/mol): -2249.9153217391
Atomization enthalpy at 298.15 K (kcal/mol): -2262.956213777
Atomization free energy at 298.15 K (kcal/mol): -2081.4460979821