Molecule SMILES: C1C(CO1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.74434, 1.54823, 1.21488
Dipole moment mu (Debye): 1.2821
Isotropic polarizability alpha (Bohr^3): 58.48
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.1045
HOMO-LUMO gap (Hartree): 0.1533
Electronic spatial extent r2 (Bohr^2): 952.0069
Zero-point vibrational energy (Hartree): 0.105424
Internal energy at 0 K (Hartree): -419.663176
Internal energy at 298.15 K (Hartree): -419.65535
Enthalpy at 298.15 K (Hartree): -419.654406
Free energy at 298.15 K (Hartree): -419.696944
Heat capacity at 298.15 K (cal/mol K): 26.107
Atomization energy at 0 K (kcal/mol): -1401.8180829691
Atomization energy at 298.15 K (kcal/mol): -1409.350073496
Atomization enthalpy at 298.15 K (kcal/mol): -1417.054628998
Atomization free energy at 298.15 K (kcal/mol): -1309.109903309