Molecule SMILES: OC12COC(C1)OC2=O
Rotational constants A, B, C (GHz): 2.54776, 1.99657, 1.52204
Dipole moment mu (Debye): 2.497
Isotropic polarizability alpha (Bohr^3): 59.3
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 876.0959
Zero-point vibrational energy (Hartree): 0.114227
Internal energy at 0 K (Hartree): -494.93991
Internal energy at 298.15 K (Hartree): -494.933139
Enthalpy at 298.15 K (Hartree): -494.932195
Free energy at 298.15 K (Hartree): -494.970831
Heat capacity at 298.15 K (cal/mol K): 27.052
Atomization energy at 0 K (kcal/mol): -1534.9472548641
Atomization energy at 298.15 K (kcal/mol): -1544.02982013
Atomization enthalpy at 298.15 K (kcal/mol): -1552.326744128
Atomization free energy at 298.15 K (kcal/mol): -1431.0694150041