Molecule SMILES: CN1CC11CCOC1=N
Rotational constants A, B, C (GHz): 2.55766, 1.55196, 1.15645
Dipole moment mu (Debye): 3.8253
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1114.9902
Zero-point vibrational energy (Hartree): 0.160198
Internal energy at 0 K (Hartree): -419.193906
Internal energy at 298.15 K (Hartree): -419.185583
Enthalpy at 298.15 K (Hartree): -419.184639
Free energy at 298.15 K (Hartree): -419.226822
Heat capacity at 298.15 K (cal/mol K): 31.735
Atomization energy at 0 K (kcal/mol): -1806.1233866871
Atomization energy at 298.15 K (kcal/mol): -1817.7868964701
Atomization enthalpy at 298.15 K (kcal/mol): -1828.455804488
Atomization free energy at 298.15 K (kcal/mol): -1676.9073609161