Molecule SMILES: OCC1C2OC1C2C=O
Rotational constants A, B, C (GHz): 2.77875, 1.19852, 0.9788
Dipole moment mu (Debye): 1.1876
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1215.4498
Zero-point vibrational energy (Hartree): 0.13393
Internal energy at 0 K (Hartree): -458.880291
Internal energy at 298.15 K (Hartree): -458.871746
Enthalpy at 298.15 K (Hartree): -458.870802
Free energy at 298.15 K (Hartree): -458.914184
Heat capacity at 298.15 K (cal/mol K): 30.941
Atomization energy at 0 K (kcal/mol): -1633.8690286421
Atomization energy at 298.15 K (kcal/mol): -1643.616125939
Atomization enthalpy at 298.15 K (kcal/mol): -1653.099041947
Atomization free energy at 298.15 K (kcal/mol): -1518.74120743