Molecule SMILES: CC(C)(C1OCCO1)O
Rotational constants A, B, C (GHz): 2.92413, 1.24917, 1.11227
Dipole moment mu (Debye): 2.5697
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1202.7613
Zero-point vibrational energy (Hartree): 0.181
Internal energy at 0 K (Hartree): -461.371041
Internal energy at 298.15 K (Hartree): -461.36133
Enthalpy at 298.15 K (Hartree): -461.360386
Free energy at 298.15 K (Hartree): -461.405608
Heat capacity at 298.15 K (cal/mol K): 36.082
Atomization energy at 0 K (kcal/mol): -1941.1338305641
Atomization energy at 298.15 K (kcal/mol): -1953.703463343
Atomization enthalpy at 298.15 K (kcal/mol): -1965.558363371
Atomization free energy at 298.15 K (kcal/mol): -1799.687026874