Molecule SMILES: CC1CC(O)C(C)(O)C1
Rotational constants A, B, C (GHz): 2.36037, 1.28907, 1.04322
Dipole moment mu (Debye): 0.8862
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1286.1093
Zero-point vibrational energy (Hartree): 0.204943
Internal energy at 0 K (Hartree): -425.451192
Internal energy at 298.15 K (Hartree): -425.44122
Enthalpy at 298.15 K (Hartree): -425.440276
Free energy at 298.15 K (Hartree): -425.485888
Heat capacity at 298.15 K (cal/mol K): 38.546
Atomization energy at 0 K (kcal/mol): -2127.7625372721
Atomization energy at 298.15 K (kcal/mol): -2141.946123199
Atomization enthalpy at 298.15 K (kcal/mol): -2154.987015237
Atomization free energy at 298.15 K (kcal/mol): -1973.281744143