Molecule SMILES: OC1C2COCC(O)C12
Rotational constants A, B, C (GHz): 2.08327, 1.89143, 1.33388
Dipole moment mu (Debye): 3.3093
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1018.5654
Zero-point vibrational energy (Hartree): 0.161121
Internal energy at 0 K (Hartree): -460.137848
Internal energy at 298.15 K (Hartree): -460.129801
Enthalpy at 298.15 K (Hartree): -460.128857
Free energy at 298.15 K (Hartree): -460.170054
Heat capacity at 298.15 K (cal/mol K): 31.891
Atomization energy at 0 K (kcal/mol): -1795.1457442411
Atomization energy at 298.15 K (kcal/mol): -1806.982446508
Atomization enthalpy at 298.15 K (kcal/mol): -1817.651354526
Atomization free energy at 298.15 K (kcal/mol): -1665.588353574