Molecule SMILES: COC12CC(O)(C1)C2
Rotational constants A, B, C (GHz): 5.14268, 1.37205, 1.33118
Dipole moment mu (Debye): 1.1644
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 982.4476
Zero-point vibrational energy (Hartree): 0.153006
Internal energy at 0 K (Hartree): -384.881138
Internal energy at 298.15 K (Hartree): -384.873294
Enthalpy at 298.15 K (Hartree): -384.872349
Free energy at 298.15 K (Hartree): -384.913106
Heat capacity at 298.15 K (cal/mol K): 30.159
Atomization energy at 0 K (kcal/mol): -1674.5818125621
Atomization energy at 298.15 K (kcal/mol): -1685.6573464121
Atomization enthalpy at 298.15 K (kcal/mol): -1695.733258425
Atomization free energy at 298.15 K (kcal/mol): -1554.25821683