Molecule SMILES: OC1C(COC1=O)C=O
Rotational constants A, B, C (GHz): 3.02289, 1.2749, 0.95339
Dipole moment mu (Debye): 1.5437
Isotropic polarizability alpha (Bohr^3): 61.76
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1153.5827
Zero-point vibrational energy (Hartree): 0.111731
Internal energy at 0 K (Hartree): -494.944069
Internal energy at 298.15 K (Hartree): -494.935765
Enthalpy at 298.15 K (Hartree): -494.934821
Free energy at 298.15 K (Hartree): -494.97785
Heat capacity at 298.15 K (cal/mol K): 29.366
Atomization energy at 0 K (kcal/mol): -1537.5570647951
Atomization energy at 298.15 K (kcal/mol): -1545.677658764
Atomization enthalpy at 298.15 K (kcal/mol): -1553.9745827621
Atomization free energy at 298.15 K (kcal/mol): -1435.473900675