Molecule SMILES: O=C1CC2OCC1CO2
Rotational constants A, B, C (GHz): 2.62182, 1.68043, 1.66142
Dipole moment mu (Debye): 1.1687
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 913.245
Zero-point vibrational energy (Hartree): 0.138193
Internal energy at 0 K (Hartree): -458.989236
Internal energy at 298.15 K (Hartree): -458.982192
Enthalpy at 298.15 K (Hartree): -458.981247
Free energy at 298.15 K (Hartree): -459.021059
Heat capacity at 298.15 K (cal/mol K): 27.414
Atomization energy at 0 K (kcal/mol): -1702.2329966471
Atomization energy at 298.15 K (kcal/mol): -1712.921984953
Atomization enthalpy at 298.15 K (kcal/mol): -1722.404273452
Atomization free energy at 298.15 K (kcal/mol): -1585.806231805