Molecule SMILES: OC1C2COC(O2)C1=O
Rotational constants A, B, C (GHz): 2.49531, 1.93253, 1.53467
Dipole moment mu (Debye): 1.7633
Isotropic polarizability alpha (Bohr^3): 59.86
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 884.8665
Zero-point vibrational energy (Hartree): 0.113753
Internal energy at 0 K (Hartree): -494.905042
Internal energy at 298.15 K (Hartree): -494.898026
Enthalpy at 298.15 K (Hartree): -494.897082
Free energy at 298.15 K (Hartree): -494.936516
Heat capacity at 298.15 K (cal/mol K): 27.042
Atomization energy at 0 K (kcal/mol): -1513.0672710521
Atomization energy at 298.15 K (kcal/mol): -1521.9960966131
Atomization enthalpy at 298.15 K (kcal/mol): -1530.2930206111
Atomization free energy at 298.15 K (kcal/mol): -1409.536443669