Molecule SMILES: CCCOCC(C)(C)O
Rotational constants A, B, C (GHz): 3.98974, 0.62045, 0.61228
Dipole moment mu (Debye): 2.1959
Isotropic polarizability alpha (Bohr^3): 87.03
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 2018.8289
Zero-point vibrational energy (Hartree): 0.225244
Internal energy at 0 K (Hartree): -426.635684
Internal energy at 298.15 K (Hartree): -426.623872
Enthalpy at 298.15 K (Hartree): -426.622928
Free energy at 298.15 K (Hartree): -426.67324
Heat capacity at 298.15 K (cal/mol K): 42.615
Atomization energy at 0 K (kcal/mol): -2243.1903077861
Atomization energy at 298.15 K (kcal/mol): -2257.996382641
Atomization enthalpy at 298.15 K (kcal/mol): -2272.223266689
Atomization free energy at 298.15 K (kcal/mol): -2077.133228625