Molecule SMILES: O=CC1CC1CC1CC1
Rotational constants A, B, C (GHz): 3.91735, 0.73923, 0.68384
Dipole moment mu (Debye): 3.4253
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1683.2159
Zero-point vibrational energy (Hartree): 0.181698
Internal energy at 0 K (Hartree): -387.075113
Internal energy at 298.15 K (Hartree): -387.065802
Enthalpy at 298.15 K (Hartree): -387.064858
Free energy at 298.15 K (Hartree): -387.110329
Heat capacity at 298.15 K (cal/mol K): 34.369
Atomization energy at 0 K (kcal/mol): -2028.788052738
Atomization energy at 298.15 K (kcal/mol): -2041.6099441351
Atomization enthalpy at 298.15 K (kcal/mol): -2053.464844163
Atomization free energy at 298.15 K (kcal/mol): -1888.2605497331