Molecule SMILES: CC(C)(CCOC)O
Rotational constants A, B, C (GHz): 4.15108, 0.906, 0.88821
Dipole moment mu (Debye): 0.331
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1438.7483
Zero-point vibrational energy (Hartree): 0.196716
Internal energy at 0 K (Hartree): -387.337308
Internal energy at 298.15 K (Hartree): -387.326756
Enthalpy at 298.15 K (Hartree): -387.325812
Free energy at 298.15 K (Hartree): -387.372713
Heat capacity at 298.15 K (cal/mol K): 37.888
Atomization energy at 0 K (kcal/mol): -1960.1473532641
Atomization energy at 298.15 K (kcal/mol): -1973.077803718
Atomization enthalpy at 298.15 K (kcal/mol): -1985.52632726
Atomization free energy at 298.15 K (kcal/mol): -1815.238582421