Molecule SMILES: OC1C2C3OCC2(O)C13
Rotational constants A, B, C (GHz): 2.85693, 1.72166, 1.25021
Dipole moment mu (Debye): 2.7227
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 986.2351
Zero-point vibrational energy (Hartree): 0.136326
Internal energy at 0 K (Hartree): -458.905084
Internal energy at 298.15 K (Hartree): -458.897715
Enthalpy at 298.15 K (Hartree): -458.896771
Free energy at 298.15 K (Hartree): -458.936414
Heat capacity at 298.15 K (cal/mol K): 29.807
Atomization energy at 0 K (kcal/mol): -1649.4268592791
Atomization energy at 298.15 K (kcal/mol): -1659.9119071601
Atomization enthalpy at 298.15 K (kcal/mol): -1669.3948231681
Atomization free energy at 298.15 K (kcal/mol): -1532.6907325001