Molecule SMILES: COC1CC2C(O)C12O
Rotational constants A, B, C (GHz): 2.29114, 1.40242, 1.24576
Dipole moment mu (Debye): 1.9337
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1129.2242
Zero-point vibrational energy (Hartree): 0.157598
Internal energy at 0 K (Hartree): -460.11229
Internal energy at 298.15 K (Hartree): -460.103116
Enthalpy at 298.15 K (Hartree): -460.102172
Free energy at 298.15 K (Hartree): -460.145852
Heat capacity at 298.15 K (cal/mol K): 34.565
Atomization energy at 0 K (kcal/mol): -1779.1078692191
Atomization energy at 298.15 K (kcal/mol): -1790.2373688431
Atomization enthalpy at 298.15 K (kcal/mol): -1800.906276861
Atomization free energy at 298.15 K (kcal/mol): -1650.4013807561