Molecule SMILES: OC1C2C(=O)OC12C=O
Rotational constants A, B, C (GHz): 2.48435, 1.52513, 1.12464
Dipole moment mu (Debye): 5.7365
Isotropic polarizability alpha (Bohr^3): 61.03
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1040.5144
Zero-point vibrational energy (Hartree): 0.086688
Internal energy at 0 K (Hartree): -493.686316
Internal energy at 298.15 K (Hartree): -493.678417
Enthalpy at 298.15 K (Hartree): -493.677473
Free energy at 298.15 K (Hartree): -493.719129
Heat capacity at 298.15 K (cal/mol K): 28.327
Atomization energy at 0 K (kcal/mol): -1376.1573574321
Atomization energy at 298.15 K (kcal/mol): -1382.7549870581
Atomization enthalpy at 298.15 K (kcal/mol): -1389.8659190461
Atomization free energy at 298.15 K (kcal/mol): -1286.837726372