Molecule SMILES: CC1OC2C3CC(O1)C23
Rotational constants A, B, C (GHz): 3.41724, 1.59295, 1.36017
Dipole moment mu (Debye): 1.5129
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 999.7916
Zero-point vibrational energy (Hartree): 0.160862
Internal energy at 0 K (Hartree): -423.001139
Internal energy at 298.15 K (Hartree): -422.993935
Enthalpy at 298.15 K (Hartree): -422.992991
Free energy at 298.15 K (Hartree): -423.032455
Heat capacity at 298.15 K (cal/mol K): 29.469
Atomization energy at 0 K (kcal/mol): -1846.0354691231
Atomization energy at 298.15 K (kcal/mol): -1858.4017889861
Atomization enthalpy at 298.15 K (kcal/mol): -1869.070697004
Atomization free energy at 298.15 K (kcal/mol): -1716.1756191181