Molecule SMILES: O=CC12CCCCC1O2
Rotational constants A, B, C (GHz): 2.93224, 1.32697, 1.10179
Dipole moment mu (Debye): 2.7304
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1150.051
Zero-point vibrational energy (Hartree): 0.160064
Internal energy at 0 K (Hartree): -423.04285
Internal energy at 298.15 K (Hartree): -423.034826
Enthalpy at 298.15 K (Hartree): -423.033881
Free energy at 298.15 K (Hartree): -423.075478
Heat capacity at 298.15 K (cal/mol K): 30.911
Atomization energy at 0 K (kcal/mol): -1872.2094970221
Atomization energy at 298.15 K (kcal/mol): -1884.0612595051
Atomization enthalpy at 298.15 K (kcal/mol): -1894.729540014
Atomization free energy at 298.15 K (kcal/mol): -1743.1729388251