Molecule SMILES: OC1C2C3C4OC4C2C13
Rotational constants A, B, C (GHz): 4.69611, 1.35931, 1.29232
Dipole moment mu (Debye): 3.0485
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 983.4685
Zero-point vibrational energy (Hartree): 0.137605
Internal energy at 0 K (Hartree): -421.745648
Internal energy at 298.15 K (Hartree): -421.739192
Enthalpy at 298.15 K (Hartree): -421.738248
Free energy at 298.15 K (Hartree): -421.776156
Heat capacity at 298.15 K (cal/mol K): 27.108
Atomization energy at 0 K (kcal/mol): -1686.0551871181
Atomization energy at 298.15 K (kcal/mol): -1697.113778225
Atomization enthalpy at 298.15 K (kcal/mol): -1706.596694233
Atomization free energy at 298.15 K (kcal/mol): -1569.0592716131