Molecule SMILES: OC12CC3OCCC1C23
Rotational constants A, B, C (GHz): 3.11064, 1.57253, 1.31354
Dipole moment mu (Debye): 1.9131
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1009.5114
Zero-point vibrational energy (Hartree): 0.161582
Internal energy at 0 K (Hartree): -422.993216
Internal energy at 298.15 K (Hartree): -422.985911
Enthalpy at 298.15 K (Hartree): -422.984966
Free energy at 298.15 K (Hartree): -423.024494
Heat capacity at 298.15 K (cal/mol K): 30.101
Atomization energy at 0 K (kcal/mol): -1841.0637153161
Atomization energy at 298.15 K (kcal/mol): -1853.36665677
Atomization enthalpy at 298.15 K (kcal/mol): -1864.034937279
Atomization free energy at 298.15 K (kcal/mol): -1711.1800199691