Molecule SMILES: CCOCC1CC1(C)O
Rotational constants A, B, C (GHz): 4.41156, 0.63689, 0.60977
Dipole moment mu (Debye): 1.6884
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1938.7073
Zero-point vibrational energy (Hartree): 0.202402
Internal energy at 0 K (Hartree): -425.406393
Internal energy at 298.15 K (Hartree): -425.395412
Enthalpy at 298.15 K (Hartree): -425.394468
Free energy at 298.15 K (Hartree): -425.443154
Heat capacity at 298.15 K (cal/mol K): 39.692
Atomization energy at 0 K (kcal/mol): -2099.6507615811
Atomization energy at 298.15 K (kcal/mol): -2113.2011909271
Atomization enthalpy at 298.15 K (kcal/mol): -2126.242082965
Atomization free energy at 298.15 K (kcal/mol): -1946.465774537