Molecule SMILES: Cc1nc([nH]n1)N(C)C
Rotational constants A, B, C (GHz): 3.91964, 1.10303, 0.87778
Dipole moment mu (Debye): 3.5819
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1344.4207
Zero-point vibrational energy (Hartree): 0.15977
Internal energy at 0 K (Hartree): -415.419426
Internal energy at 298.15 K (Hartree): -415.409736
Enthalpy at 298.15 K (Hartree): -415.408792
Free energy at 298.15 K (Hartree): -415.4541
Heat capacity at 298.15 K (cal/mol K): 34.15
Atomization energy at 0 K (kcal/mol): -1786.764106528
Atomization energy at 298.15 K (kcal/mol): -1797.569183999
Atomization enthalpy at 298.15 K (kcal/mol): -1808.238092017
Atomization free energy at 298.15 K (kcal/mol): -1658.291051413