Molecule SMILES: OC1COC(=O)C1O
Rotational constants A, B, C (GHz): 2.7869, 2.42034, 1.56789
Dipole moment mu (Debye): 2.7671
Isotropic polarizability alpha (Bohr^3): 53.0
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 796.3247
Zero-point vibrational energy (Hartree): 0.107909
Internal energy at 0 K (Hartree): -456.850114
Internal energy at 298.15 K (Hartree): -456.843142
Enthalpy at 298.15 K (Hartree): -456.842198
Free energy at 298.15 K (Hartree): -456.881256
Heat capacity at 298.15 K (cal/mol K): 26.172
Atomization energy at 0 K (kcal/mol): -1382.4475076481
Atomization energy at 298.15 K (kcal/mol): -1390.514763352
Atomization enthalpy at 298.15 K (kcal/mol): -1398.219318854
Atomization free energy at 298.15 K (kcal/mol): -1287.835465682