Molecule SMILES: CN1CC2(O)C3NC3C12
Rotational constants A, B, C (GHz): 2.50033, 1.82915, 1.3448
Dipole moment mu (Debye): 1.089
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1005.6723
Zero-point vibrational energy (Hartree): 0.159127
Internal energy at 0 K (Hartree): -419.111635
Internal energy at 298.15 K (Hartree): -419.10357
Enthalpy at 298.15 K (Hartree): -419.102626
Free energy at 298.15 K (Hartree): -419.143642
Heat capacity at 298.15 K (cal/mol K): 32.141
Atomization energy at 0 K (kcal/mol): -1754.497593748
Atomization energy at 298.15 K (kcal/mol): -1766.323000853
Atomization enthalpy at 298.15 K (kcal/mol): -1776.991908871
Atomization free energy at 298.15 K (kcal/mol): -1624.711162296