Molecule SMILES: OC1C2CC2C2CC1O2
Rotational constants A, B, C (GHz): 2.37271, 2.05197, 1.47986
Dipole moment mu (Debye): 0.7674
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 944.2223
Zero-point vibrational energy (Hartree): 0.161841
Internal energy at 0 K (Hartree): -422.991602
Internal energy at 298.15 K (Hartree): -422.984475
Enthalpy at 298.15 K (Hartree): -422.983531
Free energy at 298.15 K (Hartree): -423.022757
Heat capacity at 298.15 K (cal/mol K): 29.625
Atomization energy at 0 K (kcal/mol): -1840.0509157901
Atomization energy at 298.15 K (kcal/mol): -1852.465553846
Atomization enthalpy at 298.15 K (kcal/mol): -1863.134461864
Atomization free energy at 298.15 K (kcal/mol): -1710.090036836