Molecule SMILES: OCC1C2OC1C2=O
Rotational constants A, B, C (GHz): 5.40529, 1.32718, 1.26113
Dipole moment mu (Debye): 3.5653
Isotropic polarizability alpha (Bohr^3): 58.57
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 949.9257
Zero-point vibrational energy (Hartree): 0.105721
Internal energy at 0 K (Hartree): -419.600474
Internal energy at 298.15 K (Hartree): -419.593211
Enthalpy at 298.15 K (Hartree): -419.592267
Free energy at 298.15 K (Hartree): -419.632328
Heat capacity at 298.15 K (cal/mol K): 26.331
Atomization energy at 0 K (kcal/mol): -1362.4720136511
Atomization energy at 298.15 K (kcal/mol): -1370.357291745
Atomization enthalpy at 298.15 K (kcal/mol): -1378.061847247
Atomization free energy at 298.15 K (kcal/mol): -1268.562781765