Molecule SMILES: OCC1CCOC1CO
Rotational constants A, B, C (GHz): 2.39741, 1.17205, 0.87056
Dipole moment mu (Debye): 2.014
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1358.2314
Zero-point vibrational energy (Hartree): 0.183102
Internal energy at 0 K (Hartree): -461.354807
Internal energy at 298.15 K (Hartree): -461.345187
Enthalpy at 298.15 K (Hartree): -461.344243
Free energy at 298.15 K (Hartree): -461.389956
Heat capacity at 298.15 K (cal/mol K): 35.016
Atomization energy at 0 K (kcal/mol): -1930.9468494581
Atomization energy at 298.15 K (kcal/mol): -1943.573585556
Atomization enthalpy at 298.15 K (kcal/mol): -1955.428485584
Atomization free energy at 298.15 K (kcal/mol): -1789.8652560061