Molecule SMILES: COC(C)C(C)O
Rotational constants A, B, C (GHz): 3.85499, 1.86051, 1.3574
Dipole moment mu (Debye): 1.8458
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 932.3201
Zero-point vibrational energy (Hartree): 0.168591
Internal energy at 0 K (Hartree): -348.048744
Internal energy at 298.15 K (Hartree): -348.03948
Enthalpy at 298.15 K (Hartree): -348.038536
Free energy at 298.15 K (Hartree): -348.082288
Heat capacity at 298.15 K (cal/mol K): 32.797
Atomization energy at 0 K (kcal/mol): -1683.26151705
Atomization energy at 298.15 K (kcal/mol): -1694.333913355
Atomization enthalpy at 298.15 K (kcal/mol): -1705.004076391
Atomization free energy at 298.15 K (kcal/mol): -1559.683032135