Molecule SMILES: C1OC2COC1C2
Rotational constants A, B, C (GHz): 4.07978, 3.44883, 3.05944
Dipole moment mu (Debye): 1.3342
Isotropic polarizability alpha (Bohr^3): 55.48
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0938
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 553.3466
Zero-point vibrational energy (Hartree): 0.128276
Internal energy at 0 K (Hartree): -345.65152
Internal energy at 298.15 K (Hartree): -345.646374
Enthalpy at 298.15 K (Hartree): -345.64543
Free energy at 298.15 K (Hartree): -345.680182
Heat capacity at 298.15 K (cal/mol K): 20.786
Atomization energy at 0 K (kcal/mol): -1434.6851218621
Atomization energy at 298.15 K (kcal/mol): -1444.787389253
Atomization enthalpy at 298.15 K (kcal/mol): -1453.085568269
Atomization free energy at 298.15 K (kcal/mol): -1334.785061553