Molecule SMILES: CC1N(C)C(=N)C11CO1
Rotational constants A, B, C (GHz): 2.22072, 1.63648, 1.06185
Dipole moment mu (Debye): 3.9814
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1173.4659
Zero-point vibrational energy (Hartree): 0.157561
Internal energy at 0 K (Hartree): -419.176886
Internal energy at 298.15 K (Hartree): -419.16738
Enthalpy at 298.15 K (Hartree): -419.166435
Free energy at 298.15 K (Hartree): -419.211469
Heat capacity at 298.15 K (cal/mol K): 34.089
Atomization energy at 0 K (kcal/mol): -1795.443183507
Atomization energy at 298.15 K (kcal/mol): -1806.364350143
Atomization enthalpy at 298.15 K (kcal/mol): -1817.032630652
Atomization free energy at 298.15 K (kcal/mol): -1667.2732152391