Molecule SMILES: O=CC12CC1CCCC2
Rotational constants A, B, C (GHz): 2.71351, 1.33544, 1.10715
Dipole moment mu (Debye): 3.0869
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1183.0979
Zero-point vibrational energy (Hartree): 0.184507
Internal energy at 0 K (Hartree): -387.115436
Internal energy at 298.15 K (Hartree): -387.107253
Enthalpy at 298.15 K (Hartree): -387.106309
Free energy at 298.15 K (Hartree): -387.148111
Heat capacity at 298.15 K (cal/mol K): 32.278
Atomization energy at 0 K (kcal/mol): -2054.091098145
Atomization energy at 298.15 K (kcal/mol): -2067.620819694
Atomization enthalpy at 298.15 K (kcal/mol): -2079.475719722
Atomization free energy at 298.15 K (kcal/mol): -1911.969094771