Molecule SMILES: CC1C2OCC(O)C12
Rotational constants A, B, C (GHz): 2.71743, 2.32347, 1.77238
Dipole moment mu (Debye): 1.8676
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 831.562
Zero-point vibrational energy (Hartree): 0.1542
Internal energy at 0 K (Hartree): -384.918346
Internal energy at 298.15 K (Hartree): -384.910621
Enthalpy at 298.15 K (Hartree): -384.909677
Free energy at 298.15 K (Hartree): -384.950273
Heat capacity at 298.15 K (cal/mol K): 29.227
Atomization energy at 0 K (kcal/mol): -1697.930167434
Atomization energy at 298.15 K (kcal/mol): -1709.080374855
Atomization enthalpy at 298.15 K (kcal/mol): -1719.156914377
Atomization free energy at 298.15 K (kcal/mol): -1577.580843833