Molecule SMILES: O=C1C2CC1C1CC1O2
Rotational constants A, B, C (GHz): 2.58867, 1.84859, 1.6732
Dipole moment mu (Debye): 2.9704
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 896.7745
Zero-point vibrational energy (Hartree): 0.137474
Internal energy at 0 K (Hartree): -421.801722
Internal energy at 298.15 K (Hartree): -421.794927
Enthalpy at 298.15 K (Hartree): -421.793983
Free energy at 298.15 K (Hartree): -421.832684
Heat capacity at 298.15 K (cal/mol K): 27.741
Atomization energy at 0 K (kcal/mol): -1721.2421267841
Atomization energy at 298.15 K (kcal/mol): -1732.0879923401
Atomization enthalpy at 298.15 K (kcal/mol): -1741.570908348
Atomization free energy at 298.15 K (kcal/mol): -1604.5311003651