Molecule SMILES: OC1C(=O)OCC11CO1
Rotational constants A, B, C (GHz): 2.84661, 1.57018, 1.12807
Dipole moment mu (Debye): 1.9818
Isotropic polarizability alpha (Bohr^3): 60.81
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1027.9296
Zero-point vibrational energy (Hartree): 0.112129
Internal energy at 0 K (Hartree): -494.909178
Internal energy at 298.15 K (Hartree): -494.901433
Enthalpy at 298.15 K (Hartree): -494.900489
Free energy at 298.15 K (Hartree): -494.941671
Heat capacity at 298.15 K (cal/mol K): 28.844
Atomization energy at 0 K (kcal/mol): -1515.6626482761
Atomization energy at 298.15 K (kcal/mol): -1524.134019776
Atomization enthalpy at 298.15 K (kcal/mol): -1532.430943774
Atomization free energy at 298.15 K (kcal/mol): -1412.771252564