Molecule SMILES: CC12CC1(O)COC2
Rotational constants A, B, C (GHz): 2.77616, 2.3391, 1.64418
Dipole moment mu (Debye): 1.4744
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 848.4909
Zero-point vibrational energy (Hartree): 0.153718
Internal energy at 0 K (Hartree): -384.931538
Internal energy at 298.15 K (Hartree): -384.923797
Enthalpy at 298.15 K (Hartree): -384.922853
Free energy at 298.15 K (Hartree): -384.962916
Heat capacity at 298.15 K (cal/mol K): 30.06
Atomization energy at 0 K (kcal/mol): -1706.208266162
Atomization energy at 298.15 K (kcal/mol): -1717.348433439
Atomization enthalpy at 298.15 K (kcal/mol): -1727.424972961
Atomization free energy at 298.15 K (kcal/mol): -1585.5144401201