Molecule SMILES: COC(C)CC(C)O
Rotational constants A, B, C (GHz): 3.25821, 1.22274, 0.95047
Dipole moment mu (Debye): 2.9969
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1299.6129
Zero-point vibrational energy (Hartree): 0.197725
Internal energy at 0 K (Hartree): -387.342146
Internal energy at 298.15 K (Hartree): -387.331912
Enthalpy at 298.15 K (Hartree): -387.330968
Free energy at 298.15 K (Hartree): -387.377341
Heat capacity at 298.15 K (cal/mol K): 36.946
Atomization energy at 0 K (kcal/mol): -1963.1832418061
Atomization energy at 298.15 K (kcal/mol): -1976.3132401221
Atomization enthalpy at 298.15 K (kcal/mol): -1988.761763664
Atomization free energy at 298.15 K (kcal/mol): -1818.1426940731