Molecule SMILES: OCC1OC11CC(O)C1
Rotational constants A, B, C (GHz): 4.90483, 0.79002, 0.74847
Dipole moment mu (Debye): 2.376
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1522.8916
Zero-point vibrational energy (Hartree): 0.157206
Internal energy at 0 K (Hartree): -460.119756
Internal energy at 298.15 K (Hartree): -460.110467
Enthalpy at 298.15 K (Hartree): -460.109523
Free energy at 298.15 K (Hartree): -460.15452
Heat capacity at 298.15 K (cal/mol K): 34.384
Atomization energy at 0 K (kcal/mol): -1783.7928514131
Atomization energy at 298.15 K (kcal/mol): -1794.8501875021
Atomization enthalpy at 298.15 K (kcal/mol): -1805.5190955201
Atomization free energy at 298.15 K (kcal/mol): -1655.840628768