Molecule SMILES: C1OC2CCN3C1C23
Rotational constants A, B, C (GHz): 3.26885, 2.79723, 2.17541
Dipole moment mu (Debye): 0.2399
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 706.0965
Zero-point vibrational energy (Hartree): 0.146012
Internal energy at 0 K (Hartree): -363.844715
Internal energy at 298.15 K (Hartree): -363.838919
Enthalpy at 298.15 K (Hartree): -363.837975
Free energy at 298.15 K (Hartree): -363.874474
Heat capacity at 298.15 K (cal/mol K): 23.731
Atomization energy at 0 K (kcal/mol): -1639.7977336741
Atomization energy at 298.15 K (kcal/mol): -1651.269853212
Atomization enthalpy at 298.15 K (kcal/mol): -1660.753396729
Atomization free energy at 298.15 K (kcal/mol): -1524.7213682