Molecule SMILES: CC(C)C1OC2CC2O1
Rotational constants A, B, C (GHz): 3.55076, 1.16416, 0.97352
Dipole moment mu (Debye): 0.8982
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 1285.262
Zero-point vibrational energy (Hartree): 0.181437
Internal energy at 0 K (Hartree): -424.214087
Internal energy at 298.15 K (Hartree): -424.205125
Enthalpy at 298.15 K (Hartree): -424.204181
Free energy at 298.15 K (Hartree): -424.247831
Heat capacity at 298.15 K (cal/mol K): 34.177
Atomization energy at 0 K (kcal/mol): -1979.3196357411
Atomization energy at 298.15 K (kcal/mol): -1992.35990027
Atomization enthalpy at 298.15 K (kcal/mol): -2004.214800298
Atomization free energy at 298.15 K (kcal/mol): -1837.612415816