Molecule SMILES: CC12OC1C1(C)C(O)C21
Rotational constants A, B, C (GHz): 2.38842, 1.60317, 1.263
Dipole moment mu (Debye): 3.2228
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1090.9814
Zero-point vibrational energy (Hartree): 0.156989
Internal energy at 0 K (Hartree): -422.955388
Internal energy at 298.15 K (Hartree): -422.946771
Enthalpy at 298.15 K (Hartree): -422.945826
Free energy at 298.15 K (Hartree): -422.987935
Heat capacity at 298.15 K (cal/mol K): 33.954
Atomization energy at 0 K (kcal/mol): -1817.3263048641
Atomization energy at 298.15 K (kcal/mol): -1828.80595451
Atomization enthalpy at 298.15 K (kcal/mol): -1839.474235019
Atomization free energy at 298.15 K (kcal/mol): -1688.2389184381