Molecule SMILES: C1C2OCC3CN3C12
Rotational constants A, B, C (GHz): 3.35397, 2.54212, 1.81403
Dipole moment mu (Debye): 1.3387
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 762.9066
Zero-point vibrational energy (Hartree): 0.144767
Internal energy at 0 K (Hartree): -363.802762
Internal energy at 298.15 K (Hartree): -363.796624
Enthalpy at 298.15 K (Hartree): -363.795679
Free energy at 298.15 K (Hartree): -363.832594
Heat capacity at 298.15 K (cal/mol K): 25.515
Atomization energy at 0 K (kcal/mol): -1613.471848597
Atomization energy at 298.15 K (kcal/mol): -1624.729360057
Atomization enthalpy at 298.15 K (kcal/mol): -1634.212276065
Atomization free energy at 298.15 K (kcal/mol): -1498.44129128