Molecule SMILES: OCC1(O)CC2(CO2)C1
Rotational constants A, B, C (GHz): 3.31859, 1.08804, 0.97786
Dipole moment mu (Debye): 1.1123
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1254.3234
Zero-point vibrational energy (Hartree): 0.157065
Internal energy at 0 K (Hartree): -460.121983
Internal energy at 298.15 K (Hartree): -460.112937
Enthalpy at 298.15 K (Hartree): -460.111993
Free energy at 298.15 K (Hartree): -460.155803
Heat capacity at 298.15 K (cal/mol K): 34.562
Atomization energy at 0 K (kcal/mol): -1785.1903139561
Atomization energy at 298.15 K (kcal/mol): -1796.400134732
Atomization enthalpy at 298.15 K (kcal/mol): -1807.06904275
Atomization free energy at 298.15 K (kcal/mol): -1656.645722815