Molecule SMILES: CC12CC3OCC(O1)C23
Rotational constants A, B, C (GHz): 3.31213, 1.70068, 1.38613
Dipole moment mu (Debye): 1.9575
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 975.6382
Zero-point vibrational energy (Hartree): 0.160267
Internal energy at 0 K (Hartree): -423.007515
Internal energy at 298.15 K (Hartree): -423.000178
Enthalpy at 298.15 K (Hartree): -422.999233
Free energy at 298.15 K (Hartree): -423.039072
Heat capacity at 298.15 K (cal/mol K): 29.463
Atomization energy at 0 K (kcal/mol): -1850.0364665071
Atomization energy at 298.15 K (kcal/mol): -1862.319327673
Atomization enthalpy at 298.15 K (kcal/mol): -1872.9876081821
Atomization free energy at 298.15 K (kcal/mol): -1720.327846171