Molecule SMILES: OC1C2OC1(C=O)C2O
Rotational constants A, B, C (GHz): 2.13906, 1.63832, 1.22851
Dipole moment mu (Debye): 4.3173
Isotropic polarizability alpha (Bohr^3): 63.19
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1034.4338
Zero-point vibrational energy (Hartree): 0.109981
Internal energy at 0 K (Hartree): -494.821433
Internal energy at 298.15 K (Hartree): -494.813184
Enthalpy at 298.15 K (Hartree): -494.81224
Free energy at 298.15 K (Hartree): -494.854454
Heat capacity at 298.15 K (cal/mol K): 30.49
Atomization energy at 0 K (kcal/mol): -1460.6018710711
Atomization energy at 298.15 K (kcal/mol): -1468.756978035
Atomization enthalpy at 298.15 K (kcal/mol): -1477.053902033
Atomization free energy at 298.15 K (kcal/mol): -1358.041800111