Molecule SMILES: OCC12OC3CC1C23O
Rotational constants A, B, C (GHz): 2.63651, 1.48308, 1.22613
Dipole moment mu (Debye): 2.7054
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1059.1401
Zero-point vibrational energy (Hartree): 0.135002
Internal energy at 0 K (Hartree): -458.878386
Internal energy at 298.15 K (Hartree): -458.870233
Enthalpy at 298.15 K (Hartree): -458.869289
Free energy at 298.15 K (Hartree): -458.911337
Heat capacity at 298.15 K (cal/mol K): 31.157
Atomization energy at 0 K (kcal/mol): -1632.6736239971
Atomization energy at 298.15 K (kcal/mol): -1642.666704822
Atomization enthalpy at 298.15 K (kcal/mol): -1652.14962083
Atomization free energy at 298.15 K (kcal/mol): -1516.954689307