Molecule SMILES: C1C(CO1)(C=O)OC=O
Rotational constants A, B, C (GHz): 2.67904, 1.26592, 1.00672
Dipole moment mu (Debye): 3.6675
Isotropic polarizability alpha (Bohr^3): 63.18
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1156.8003
Zero-point vibrational energy (Hartree): 0.109784
Internal energy at 0 K (Hartree): -494.892307
Internal energy at 298.15 K (Hartree): -494.883727
Enthalpy at 298.15 K (Hartree): -494.882783
Free energy at 298.15 K (Hartree): -494.926349
Heat capacity at 298.15 K (cal/mol K): 29.642
Atomization energy at 0 K (kcal/mol): -1505.0759439371
Atomization energy at 298.15 K (kcal/mol): -1513.023345422
Atomization enthalpy at 298.15 K (kcal/mol): -1521.32026942
Atomization free energy at 298.15 K (kcal/mol): -1403.156559666