Molecule SMILES: OCC1OCCN2CC12
Rotational constants A, B, C (GHz): 3.04294, 1.30448, 1.01613
Dipole moment mu (Debye): 1.4252
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1194.248
Zero-point vibrational energy (Hartree): 0.172866
Internal energy at 0 K (Hartree): -440.248531
Internal energy at 298.15 K (Hartree): -440.240336
Enthalpy at 298.15 K (Hartree): -440.239391
Free energy at 298.15 K (Hartree): -440.281378
Heat capacity at 298.15 K (cal/mol K): 31.797
Atomization energy at 0 K (kcal/mol): -1852.3293843931
Atomization energy at 298.15 K (kcal/mol): -1864.9617680721
Atomization enthalpy at 298.15 K (kcal/mol): -1876.223044586
Atomization free energy at 298.15 K (kcal/mol): -1716.4366628621