Molecule SMILES: OCC12CC1OC(=O)O2
Rotational constants A, B, C (GHz): 3.30591, 1.29557, 1.04979
Dipole moment mu (Debye): 3.6355
Isotropic polarizability alpha (Bohr^3): 60.96
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1103.9033
Zero-point vibrational energy (Hartree): 0.112333
Internal energy at 0 K (Hartree): -494.921252
Internal energy at 298.15 K (Hartree): -494.913586
Enthalpy at 298.15 K (Hartree): -494.912642
Free energy at 298.15 K (Hartree): -494.953903
Heat capacity at 298.15 K (cal/mol K): 28.569
Atomization energy at 0 K (kcal/mol): -1523.2391919421
Atomization energy at 298.15 K (kcal/mol): -1531.760136653
Atomization enthalpy at 298.15 K (kcal/mol): -1540.057060651
Atomization free energy at 298.15 K (kcal/mol): -1420.446942652