Molecule SMILES: OCC1CC(O)C11CO1
Rotational constants A, B, C (GHz): 2.52515, 1.20571, 0.92836
Dipole moment mu (Debye): 1.7864
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1279.4296
Zero-point vibrational energy (Hartree): 0.157373
Internal energy at 0 K (Hartree): -460.115077
Internal energy at 298.15 K (Hartree): -460.105698
Enthalpy at 298.15 K (Hartree): -460.104754
Free energy at 298.15 K (Hartree): -460.149459
Heat capacity at 298.15 K (cal/mol K): 34.477
Atomization energy at 0 K (kcal/mol): -1780.8567368021
Atomization energy at 298.15 K (kcal/mol): -1791.8575970811
Atomization enthalpy at 298.15 K (kcal/mol): -1802.5265050991
Atomization free energy at 298.15 K (kcal/mol): -1652.6648057191