Molecule SMILES: OC1C2OC1C(C=O)=C2
Rotational constants A, B, C (GHz): 3.47826, 1.21644, 1.07396
Dipole moment mu (Debye): 4.5644
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1109.2574
Zero-point vibrational energy (Hartree): 0.111634
Internal energy at 0 K (Hartree): -457.715311
Internal energy at 298.15 K (Hartree): -457.707665
Enthalpy at 298.15 K (Hartree): -457.706721
Free energy at 298.15 K (Hartree): -457.747724
Heat capacity at 298.15 K (cal/mol K): 28.559
Atomization energy at 0 K (kcal/mol): -1530.6852137361
Atomization energy at 298.15 K (kcal/mol): -1539.219336136
Atomization enthalpy at 298.15 K (kcal/mol): -1547.516260134
Atomization free energy at 298.15 K (kcal/mol): -1427.999640976