Molecule SMILES: CNc1cc(cn1C)N
Rotational constants A, B, C (GHz): 2.87472, 1.19903, 0.90172
Dipole moment mu (Debye): 1.5775
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.1651
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1334.4357
Zero-point vibrational energy (Hartree): 0.171745
Internal energy at 0 K (Hartree): -399.344841
Internal energy at 298.15 K (Hartree): -399.334891
Enthalpy at 298.15 K (Hartree): -399.333947
Free energy at 298.15 K (Hartree): -399.379838
Heat capacity at 298.15 K (cal/mol K): 36.249
Atomization energy at 0 K (kcal/mol): -1888.565519107
Atomization energy at 298.15 K (kcal/mol): -1900.0966244911
Atomization enthalpy at 298.15 K (kcal/mol): -1911.358528514
Atomization free energy at 298.15 K (kcal/mol): -1753.917775432