Molecule SMILES: O=CC12CCCC1O2
Rotational constants A, B, C (GHz): 4.11516, 1.69874, 1.43094
Dipole moment mu (Debye): 2.6652
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 888.0358
Zero-point vibrational energy (Hartree): 0.130834
Internal energy at 0 K (Hartree): -383.751229
Internal energy at 298.15 K (Hartree): -383.74424
Enthalpy at 298.15 K (Hartree): -383.743295
Free energy at 298.15 K (Hartree): -383.782463
Heat capacity at 298.15 K (cal/mol K): 26.393
Atomization energy at 0 K (kcal/mol): -1593.4053657951
Atomization energy at 298.15 K (kcal/mol): -1603.240314352
Atomization enthalpy at 298.15 K (kcal/mol): -1612.130234355
Atomization free energy at 298.15 K (kcal/mol): -1485.9921402291