Molecule SMILES: OCC1(CO1)C1(O)CC1
Rotational constants A, B, C (GHz): 2.74271, 1.27677, 1.12096
Dipole moment mu (Debye): 1.2492
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1161.0216
Zero-point vibrational energy (Hartree): 0.157204
Internal energy at 0 K (Hartree): -460.115922
Internal energy at 298.15 K (Hartree): -460.106721
Enthalpy at 298.15 K (Hartree): -460.105776
Free energy at 298.15 K (Hartree): -460.149792
Heat capacity at 298.15 K (cal/mol K): 35.013
Atomization energy at 0 K (kcal/mol): -1781.3869819071
Atomization energy at 298.15 K (kcal/mol): -1792.499538788
Atomization enthalpy at 298.15 K (kcal/mol): -1803.167819297
Atomization free energy at 298.15 K (kcal/mol): -1652.873766216