Molecule SMILES: CC12OCC1OCC2O
Rotational constants A, B, C (GHz): 2.10833, 1.92686, 1.41526
Dipole moment mu (Debye): 1.8117
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1004.8509
Zero-point vibrational energy (Hartree): 0.158948
Internal energy at 0 K (Hartree): -460.144096
Internal energy at 298.15 K (Hartree): -460.135639
Enthalpy at 298.15 K (Hartree): -460.134695
Free energy at 298.15 K (Hartree): -460.176816
Heat capacity at 298.15 K (cal/mol K): 32.329
Atomization energy at 0 K (kcal/mol): -1799.0664204731
Atomization energy at 298.15 K (kcal/mol): -1810.6458440501
Atomization enthalpy at 298.15 K (kcal/mol): -1821.3147520681
Atomization free energy at 298.15 K (kcal/mol): -1669.831569432