Molecule SMILES: C1CC2OC3C1OC23
Rotational constants A, B, C (GHz): 3.08815, 3.0021, 2.40072
Dipole moment mu (Debye): 0.1832
Isotropic polarizability alpha (Bohr^3): 61.79
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 669.0421
Zero-point vibrational energy (Hartree): 0.133652
Internal energy at 0 K (Hartree): -383.703923
Internal energy at 298.15 K (Hartree): -383.69852
Enthalpy at 298.15 K (Hartree): -383.697575
Free energy at 298.15 K (Hartree): -383.733087
Heat capacity at 298.15 K (cal/mol K): 22.869
Atomization energy at 0 K (kcal/mol): -1563.720425041
Atomization energy at 298.15 K (kcal/mol): -1574.550602872
Atomization enthalpy at 298.15 K (kcal/mol): -1583.440522875
Atomization free energy at 298.15 K (kcal/mol): -1455.008255845