Molecule SMILES: CC(C)C12COC1C2O
Rotational constants A, B, C (GHz): 2.64182, 1.27297, 1.07101
Dipole moment mu (Debye): 1.8696
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1230.2288
Zero-point vibrational energy (Hartree): 0.18098
Internal energy at 0 K (Hartree): -424.180638
Internal energy at 298.15 K (Hartree): -424.171217
Enthalpy at 298.15 K (Hartree): -424.170273
Free energy at 298.15 K (Hartree): -424.214785
Heat capacity at 298.15 K (cal/mol K): 35.706
Atomization energy at 0 K (kcal/mol): -1958.3300872001
Atomization energy at 298.15 K (kcal/mol): -1971.0823250981
Atomization enthalpy at 298.15 K (kcal/mol): -1982.9372251261
Atomization free energy at 298.15 K (kcal/mol): -1816.8757534021