Molecule SMILES: COC1(C)CC2(CO2)C1
Rotational constants A, B, C (GHz): 3.62036, 1.0214, 0.95741
Dipole moment mu (Debye): 2.4474
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1327.0866
Zero-point vibrational energy (Hartree): 0.179871
Internal energy at 0 K (Hartree): -424.187422
Internal energy at 298.15 K (Hartree): -424.177995
Enthalpy at 298.15 K (Hartree): -424.17705
Free energy at 298.15 K (Hartree): -424.221483
Heat capacity at 298.15 K (cal/mol K): 35.757
Atomization energy at 0 K (kcal/mol): -1962.5871082561
Atomization energy at 298.15 K (kcal/mol): -1975.3355811001
Atomization enthalpy at 298.15 K (kcal/mol): -1987.189853619
Atomization free energy at 298.15 K (kcal/mol): -1821.078808684