Molecule SMILES: OCCC1(O)COC1=O
Rotational constants A, B, C (GHz): 2.62309, 1.07533, 0.98167
Dipole moment mu (Debye): 2.3311
Isotropic polarizability alpha (Bohr^3): 64.31
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1264.2322
Zero-point vibrational energy (Hartree): 0.133976
Internal energy at 0 K (Hartree): -496.108782
Internal energy at 298.15 K (Hartree): -496.099338
Enthalpy at 298.15 K (Hartree): -496.098394
Free energy at 298.15 K (Hartree): -496.14353
Heat capacity at 298.15 K (cal/mol K): 33.394
Atomization energy at 0 K (kcal/mol): -1640.5733347981
Atomization energy at 298.15 K (kcal/mol): -1649.755673995
Atomization enthalpy at 298.15 K (kcal/mol): -1659.238590003
Atomization free energy at 298.15 K (kcal/mol): -1525.726010109