Molecule SMILES: OC1C2OC2C(=O)C1=O
Rotational constants A, B, C (GHz): 2.50811, 1.85601, 1.2076
Dipole moment mu (Debye): 3.1807
Isotropic polarizability alpha (Bohr^3): 58.46
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.1039
HOMO-LUMO gap (Hartree): 0.1503
Electronic spatial extent r2 (Bohr^2): 955.5208
Zero-point vibrational energy (Hartree): 0.087838
Internal energy at 0 K (Hartree): -493.693766
Internal energy at 298.15 K (Hartree): -493.686244
Enthalpy at 298.15 K (Hartree): -493.6853
Free energy at 298.15 K (Hartree): -493.726009
Heat capacity at 298.15 K (cal/mol K): 27.524
Atomization energy at 0 K (kcal/mol): -1380.8322994821
Atomization energy at 298.15 K (kcal/mol): -1387.666500001
Atomization enthalpy at 298.15 K (kcal/mol): -1394.777431989
Atomization free energy at 298.15 K (kcal/mol): -1291.1549882921