Molecule SMILES: O=CC1CC11CCC1
Rotational constants A, B, C (GHz): 4.47285, 1.254, 1.16796
Dipole moment mu (Debye): 3.4788
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1076.6898
Zero-point vibrational energy (Hartree): 0.153267
Internal energy at 0 K (Hartree): -347.792638
Internal energy at 298.15 K (Hartree): -347.784832
Enthalpy at 298.15 K (Hartree): -347.783888
Free energy at 298.15 K (Hartree): -347.825159
Heat capacity at 298.15 K (cal/mol K): 29.058
Atomization energy at 0 K (kcal/mol): -1755.723118825
Atomization energy at 298.15 K (kcal/mol): -1766.8231255261
Atomization enthalpy at 298.15 K (kcal/mol): -1776.899665048
Atomization free energy at 298.15 K (kcal/mol): -1636.002559242