Molecule SMILES: OCC1C2OC1C21CO1
Rotational constants A, B, C (GHz): 4.26883, 1.03925, 0.96387
Dipole moment mu (Debye): 2.8937
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1233.2182
Zero-point vibrational energy (Hartree): 0.134328
Internal energy at 0 K (Hartree): -458.843512
Internal energy at 298.15 K (Hartree): -458.83545
Enthalpy at 298.15 K (Hartree): -458.834506
Free energy at 298.15 K (Hartree): -458.876325
Heat capacity at 298.15 K (cal/mol K): 30.5
Atomization energy at 0 K (kcal/mol): -1610.7898751311
Atomization energy at 298.15 K (kcal/mol): -1620.840059275
Atomization enthalpy at 298.15 K (kcal/mol): -1630.322975283
Atomization free energy at 298.15 K (kcal/mol): -1494.984344199