Molecule SMILES: OCC1C2OC1C2O
Rotational constants A, B, C (GHz): 3.9723, 1.46711, 1.2728
Dipole moment mu (Debye): 0.4774
Isotropic polarizability alpha (Bohr^3): 61.1
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 969.3084
Zero-point vibrational energy (Hartree): 0.129437
Internal energy at 0 K (Hartree): -420.786449
Internal energy at 298.15 K (Hartree): -420.778777
Enthalpy at 298.15 K (Hartree): -420.777833
Free energy at 298.15 K (Hartree): -420.818532
Heat capacity at 298.15 K (cal/mol K): 28.569
Atomization energy at 0 K (kcal/mol): -1478.8303800121
Atomization energy at 298.15 K (kcal/mol): -1488.236112413
Atomization enthalpy at 298.15 K (kcal/mol): -1497.126659925
Atomization free energy at 298.15 K (kcal/mol): -1371.6938859151