Molecule SMILES: CC12CC1(O)C1(C)OC21
Rotational constants A, B, C (GHz): 2.50195, 1.63099, 1.34278
Dipole moment mu (Debye): 0.9054
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1052.3809
Zero-point vibrational energy (Hartree): 0.156858
Internal energy at 0 K (Hartree): -422.977744
Internal energy at 298.15 K (Hartree): -422.968811
Enthalpy at 298.15 K (Hartree): -422.967867
Free energy at 298.15 K (Hartree): -423.010641
Heat capacity at 298.15 K (cal/mol K): 34.429
Atomization energy at 0 K (kcal/mol): -1831.354896068
Atomization energy at 298.15 K (kcal/mol): -1842.6362528701
Atomization enthalpy at 298.15 K (kcal/mol): -1853.3051608881
Atomization free energy at 298.15 K (kcal/mol): -1702.4871377921