Molecule SMILES: CC(C)C1(O)C2COC12
Rotational constants A, B, C (GHz): 2.48426, 1.32552, 1.25062
Dipole moment mu (Debye): 0.5426
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1161.5431
Zero-point vibrational energy (Hartree): 0.180576
Internal energy at 0 K (Hartree): -424.177829
Internal energy at 298.15 K (Hartree): -424.16846
Enthalpy at 298.15 K (Hartree): -424.167516
Free energy at 298.15 K (Hartree): -424.211576
Heat capacity at 298.15 K (cal/mol K): 36.013
Atomization energy at 0 K (kcal/mol): -1956.567414419
Atomization energy at 298.15 K (kcal/mol): -1969.352282785
Atomization enthalpy at 298.15 K (kcal/mol): -1981.207182813
Atomization free energy at 298.15 K (kcal/mol): -1814.862077021