Molecule SMILES: COC(C)C(O)C(C)C
Rotational constants A, B, C (GHz): 2.23964, 1.02883, 0.91359
Dipole moment mu (Debye): 2.2715
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1505.0333
Zero-point vibrational energy (Hartree): 0.225586
Internal energy at 0 K (Hartree): -426.62768
Internal energy at 298.15 K (Hartree): -426.615889
Enthalpy at 298.15 K (Hartree): -426.614945
Free energy at 298.15 K (Hartree): -426.664861
Heat capacity at 298.15 K (cal/mol K): 42.775
Atomization energy at 0 K (kcal/mol): -2238.1677257501
Atomization energy at 298.15 K (kcal/mol): -2252.986978294
Atomization enthalpy at 298.15 K (kcal/mol): -2267.213862342
Atomization free energy at 298.15 K (kcal/mol): -2071.875330714