Molecule SMILES: CC(C)(C1CO1)C1CO1
Rotational constants A, B, C (GHz): 2.74094, 1.19989, 1.08853
Dipole moment mu (Debye): 2.3606
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3428
Electronic spatial extent r2 (Bohr^2): 1228.9485
Zero-point vibrational energy (Hartree): 0.180194
Internal energy at 0 K (Hartree): -424.18104
Internal energy at 298.15 K (Hartree): -424.171412
Enthalpy at 298.15 K (Hartree): -424.170468
Free energy at 298.15 K (Hartree): -424.215478
Heat capacity at 298.15 K (cal/mol K): 35.904
Atomization energy at 0 K (kcal/mol): -1958.5823458181
Atomization energy at 298.15 K (kcal/mol): -1971.204689353
Atomization enthalpy at 298.15 K (kcal/mol): -1983.0595893811
Atomization free energy at 298.15 K (kcal/mol): -1817.3106171391