Molecule SMILES: CCCOCC(C)O
Rotational constants A, B, C (GHz): 6.16852, 0.69561, 0.65172
Dipole moment mu (Debye): 1.7693
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1780.6561
Zero-point vibrational energy (Hartree): 0.197398
Internal energy at 0 K (Hartree): -387.338854
Internal energy at 298.15 K (Hartree): -387.328243
Enthalpy at 298.15 K (Hartree): -387.327299
Free energy at 298.15 K (Hartree): -387.375158
Heat capacity at 298.15 K (cal/mol K): 36.959
Atomization energy at 0 K (kcal/mol): -1961.1174821781
Atomization energy at 298.15 K (kcal/mol): -1974.010909601
Atomization enthalpy at 298.15 K (kcal/mol): -1986.459433143
Atomization free energy at 298.15 K (kcal/mol): -1816.772841926