Molecule SMILES: OC12C3OC4C(C13)C24O
Rotational constants A, B, C (GHz): 2.32191, 2.25979, 1.55366
Dipole moment mu (Debye): 1.5686
Isotropic polarizability alpha (Bohr^3): 62.42
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 864.9537
Zero-point vibrational energy (Hartree): 0.111909
Internal energy at 0 K (Hartree): -457.680499
Internal energy at 298.15 K (Hartree): -457.673461
Enthalpy at 298.15 K (Hartree): -457.672517
Free energy at 298.15 K (Hartree): -457.711519
Heat capacity at 298.15 K (cal/mol K): 28.511
Atomization energy at 0 K (kcal/mol): -1508.8403704281
Atomization energy at 298.15 K (kcal/mol): -1517.7560183
Atomization enthalpy at 298.15 K (kcal/mol): -1526.0529422981
Atomization free energy at 298.15 K (kcal/mol): -1405.280677631