Molecule SMILES: C1C(CO1)(CO)OC=O
Rotational constants A, B, C (GHz): 2.21173, 1.30431, 0.96677
Dipole moment mu (Debye): 1.9246
Isotropic polarizability alpha (Bohr^3): 65.24
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1220.9142
Zero-point vibrational energy (Hartree): 0.133818
Internal energy at 0 K (Hartree): -496.083985
Internal energy at 298.15 K (Hartree): -496.074912
Enthalpy at 298.15 K (Hartree): -496.073968
Free energy at 298.15 K (Hartree): -496.118412
Heat capacity at 298.15 K (cal/mol K): 32.003
Atomization energy at 0 K (kcal/mol): -1625.0129941251
Atomization energy at 298.15 K (kcal/mol): -1634.428139161
Atomization enthalpy at 298.15 K (kcal/mol): -1643.911055169
Atomization free energy at 298.15 K (kcal/mol): -1509.964239047