Molecule SMILES: C1C2OCCC3CN3C12
Rotational constants A, B, C (GHz): 2.37468, 2.0411, 1.4043
Dipole moment mu (Debye): 1.3849
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 983.4938
Zero-point vibrational energy (Hartree): 0.173527
Internal energy at 0 K (Hartree): -403.093504
Internal energy at 298.15 K (Hartree): -403.08623
Enthalpy at 298.15 K (Hartree): -403.085285
Free energy at 298.15 K (Hartree): -403.124699
Heat capacity at 298.15 K (cal/mol K): 30.189
Atomization energy at 0 K (kcal/mol): -1891.7243994131
Atomization energy at 298.15 K (kcal/mol): -1904.93534639
Atomization enthalpy at 298.15 K (kcal/mol): -1916.196622904
Atomization free energy at 298.15 K (kcal/mol): -1755.0510566861