Molecule SMILES: c1c(coc1C=O)C=O
Rotational constants A, B, C (GHz): 7.15878, 0.85167, 0.76112
Dipole moment mu (Debye): 2.4796
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0768
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1361.3125
Zero-point vibrational energy (Hartree): 0.088713
Internal energy at 0 K (Hartree): -456.611729
Internal energy at 298.15 K (Hartree): -456.604134
Enthalpy at 298.15 K (Hartree): -456.60319
Free energy at 298.15 K (Hartree): -456.64444
Heat capacity at 298.15 K (cal/mol K): 26.619
Atomization energy at 0 K (kcal/mol): -1466.0291964121
Atomization energy at 298.15 K (kcal/mol): -1472.8182162831
Atomization enthalpy at 298.15 K (kcal/mol): -1479.929148271
Atomization free energy at 298.15 K (kcal/mol): -1376.901583106