Molecule SMILES: Cn1c(coc1=O)C=O
Rotational constants A, B, C (GHz): 3.22809, 1.41744, 0.99107
Dipole moment mu (Debye): 2.5685
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 1094.5678
Zero-point vibrational energy (Hartree): 0.100734
Internal energy at 0 K (Hartree): -473.8886
Internal energy at 298.15 K (Hartree): -473.880531
Enthalpy at 298.15 K (Hartree): -473.879587
Free energy at 298.15 K (Hartree): -473.921739
Heat capacity at 298.15 K (cal/mol K): 28.372
Atomization energy at 0 K (kcal/mol): -1490.821449493
Atomization energy at 298.15 K (kcal/mol): -1498.200955333
Atomization enthalpy at 298.15 K (kcal/mol): -1505.904883326
Atomization free energy at 298.15 K (kcal/mol): -1394.968822234