Molecule SMILES: CCNc1ncc(o1)C
Rotational constants A, B, C (GHz): 5.84908, 0.80255, 0.71741
Dipole moment mu (Debye): 1.8522
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.1907
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1615.7051
Zero-point vibrational energy (Hartree): 0.159498
Internal energy at 0 K (Hartree): -419.253929
Internal energy at 298.15 K (Hartree): -419.24457
Enthalpy at 298.15 K (Hartree): -419.243626
Free energy at 298.15 K (Hartree): -419.288714
Heat capacity at 298.15 K (cal/mol K): 33.566
Atomization energy at 0 K (kcal/mol): -1843.788359394
Atomization energy at 298.15 K (kcal/mol): -1854.801769853
Atomization enthalpy at 298.15 K (kcal/mol): -1865.470677871
Atomization free energy at 298.15 K (kcal/mol): -1715.745147944