Molecule SMILES: OC1C(OC1C=O)C=O
Rotational constants A, B, C (GHz): 3.86753, 0.99629, 0.84938
Dipole moment mu (Debye): 1.716
Isotropic polarizability alpha (Bohr^3): 62.76
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1281.0194
Zero-point vibrational energy (Hartree): 0.108373
Internal energy at 0 K (Hartree): -494.878053
Internal energy at 298.15 K (Hartree): -494.868794
Enthalpy at 298.15 K (Hartree): -494.86785
Free energy at 298.15 K (Hartree): -494.91369
Heat capacity at 298.15 K (cal/mol K): 31.147
Atomization energy at 0 K (kcal/mol): -1496.1314306511
Atomization energy at 298.15 K (kcal/mol): -1503.652753525
Atomization enthalpy at 298.15 K (kcal/mol): -1511.949677523
Atomization free energy at 298.15 K (kcal/mol): -1395.2129232351