Molecule SMILES: OC1C2COC(=O)OC12
Rotational constants A, B, C (GHz): 3.1743, 1.46215, 1.26668
Dipole moment mu (Debye): 4.322
Isotropic polarizability alpha (Bohr^3): 60.62
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 988.2351
Zero-point vibrational energy (Hartree): 0.113376
Internal energy at 0 K (Hartree): -494.913273
Internal energy at 298.15 K (Hartree): -494.905884
Enthalpy at 298.15 K (Hartree): -494.90494
Free energy at 298.15 K (Hartree): -494.945445
Heat capacity at 298.15 K (cal/mol K): 27.851
Atomization energy at 0 K (kcal/mol): -1518.2322976311
Atomization energy at 298.15 K (kcal/mol): -1526.927062335
Atomization enthalpy at 298.15 K (kcal/mol): -1535.223986333
Atomization free energy at 298.15 K (kcal/mol): -1415.13947153