Molecule SMILES: OCC1CC2(O)C(O)C12
Rotational constants A, B, C (GHz): 2.83841, 1.15975, 0.9774
Dipole moment mu (Debye): 0.2845
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1245.4013
Zero-point vibrational energy (Hartree): 0.157744
Internal energy at 0 K (Hartree): -460.113051
Internal energy at 298.15 K (Hartree): -460.103726
Enthalpy at 298.15 K (Hartree): -460.102782
Free energy at 298.15 K (Hartree): -460.146829
Heat capacity at 298.15 K (cal/mol K): 35.247
Atomization energy at 0 K (kcal/mol): -1779.5854035681
Atomization energy at 298.15 K (kcal/mol): -1790.6201493331
Atomization enthalpy at 298.15 K (kcal/mol): -1801.289057351
Atomization free energy at 298.15 K (kcal/mol): -1651.0144570491