Molecule SMILES: O=CCC12CC1OCC2
Rotational constants A, B, C (GHz): 3.84542, 0.99806, 0.89702
Dipole moment mu (Debye): 1.6346
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1308.6132
Zero-point vibrational energy (Hartree): 0.158872
Internal energy at 0 K (Hartree): -423.021875
Internal energy at 298.15 K (Hartree): -423.013422
Enthalpy at 298.15 K (Hartree): -423.012478
Free energy at 298.15 K (Hartree): -423.055861
Heat capacity at 298.15 K (cal/mol K): 31.412
Atomization energy at 0 K (kcal/mol): -1859.0474957471
Atomization energy at 298.15 K (kcal/mol): -1870.630056869
Atomization enthalpy at 298.15 K (kcal/mol): -1881.298964887
Atomization free energy at 298.15 K (kcal/mol): -1730.863094772