Molecule SMILES: OC12CC34OCC(C13)C24
Rotational constants A, B, C (GHz): 3.92483, 1.64417, 1.37423
Dipole moment mu (Debye): 1.392
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 929.8351
Zero-point vibrational energy (Hartree): 0.136707
Internal energy at 0 K (Hartree): -421.720873
Internal energy at 298.15 K (Hartree): -421.714248
Enthalpy at 298.15 K (Hartree): -421.713304
Free energy at 298.15 K (Hartree): -421.751369
Heat capacity at 298.15 K (cal/mol K): 27.908
Atomization energy at 0 K (kcal/mol): -1670.508651643
Atomization energy at 298.15 K (kcal/mol): -1681.461193729
Atomization enthalpy at 298.15 K (kcal/mol): -1690.944109737
Atomization free energy at 298.15 K (kcal/mol): -1553.50520603