Molecule SMILES: CNc1cc(n(c1)C)N
Rotational constants A, B, C (GHz): 3.50618, 1.05536, 0.82749
Dipole moment mu (Debye): 0.7605
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.157
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1418.2541
Zero-point vibrational energy (Hartree): 0.171482
Internal energy at 0 K (Hartree): -399.34525
Internal energy at 298.15 K (Hartree): -399.335151
Enthalpy at 298.15 K (Hartree): -399.334207
Free energy at 298.15 K (Hartree): -399.380593
Heat capacity at 298.15 K (cal/mol K): 36.463
Atomization energy at 0 K (kcal/mol): -1888.822170288
Atomization energy at 298.15 K (kcal/mol): -1900.259776831
Atomization enthalpy at 298.15 K (kcal/mol): -1911.521680854
Atomization free energy at 298.15 K (kcal/mol): -1754.391544727