Molecule SMILES: c1coc(c1C=O)C=O
Rotational constants A, B, C (GHz): 2.74368, 1.34482, 0.90247
Dipole moment mu (Debye): 1.7307
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0973
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 1169.8672
Zero-point vibrational energy (Hartree): 0.088767
Internal energy at 0 K (Hartree): -456.610162
Internal energy at 298.15 K (Hartree): -456.6026
Enthalpy at 298.15 K (Hartree): -456.601656
Free energy at 298.15 K (Hartree): -456.642805
Heat capacity at 298.15 K (cal/mol K): 26.671
Atomization energy at 0 K (kcal/mol): -1465.0458898091
Atomization energy at 298.15 K (kcal/mol): -1471.8556174771
Atomization enthalpy at 298.15 K (kcal/mol): -1478.966549465
Atomization free energy at 298.15 K (kcal/mol): -1375.875605891