Molecule SMILES: OCC1(O)CC2C(O)C12
Rotational constants A, B, C (GHz): 2.15792, 1.77707, 1.20428
Dipole moment mu (Debye): 3.1424
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1066.6424
Zero-point vibrational energy (Hartree): 0.158063
Internal energy at 0 K (Hartree): -460.115472
Internal energy at 298.15 K (Hartree): -460.106608
Enthalpy at 298.15 K (Hartree): -460.105664
Free energy at 298.15 K (Hartree): -460.148538
Heat capacity at 298.15 K (cal/mol K): 34.606
Atomization energy at 0 K (kcal/mol): -1781.1046028571
Atomization energy at 298.15 K (kcal/mol): -1792.428630271
Atomization enthalpy at 298.15 K (kcal/mol): -1803.097538289
Atomization free energy at 298.15 K (kcal/mol): -1652.08686993