Molecule SMILES: COCC(C)C1CO1
Rotational constants A, B, C (GHz): 4.96518, 1.00088, 0.91762
Dipole moment mu (Debye): 1.073
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3437
Electronic spatial extent r2 (Bohr^2): 1315.2434
Zero-point vibrational energy (Hartree): 0.175144
Internal energy at 0 K (Hartree): -386.106639
Internal energy at 298.15 K (Hartree): -386.097286
Enthalpy at 298.15 K (Hartree): -386.096341
Free energy at 298.15 K (Hartree): -386.141142
Heat capacity at 298.15 K (cal/mol K): 32.958
Atomization energy at 0 K (kcal/mol): -1815.743099657
Atomization energy at 298.15 K (kcal/mol): -1827.648827914
Atomization enthalpy at 298.15 K (kcal/mol): -1838.910731937
Atomization free energy at 298.15 K (kcal/mol): -1683.639277468