Molecule SMILES: CNc1c(nnn1C)N
Rotational constants A, B, C (GHz): 2.0973, 1.7582, 1.01692
Dipole moment mu (Debye): 4.9136
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1173.3457
Zero-point vibrational energy (Hartree): 0.148447
Internal energy at 0 K (Hartree): -431.430947
Internal energy at 298.15 K (Hartree): -431.421438
Enthalpy at 298.15 K (Hartree): -431.420494
Free energy at 298.15 K (Hartree): -431.465377
Heat capacity at 298.15 K (cal/mol K): 33.937
Atomization energy at 0 K (kcal/mol): -1645.389466373
Atomization energy at 298.15 K (kcal/mol): -1655.41894272
Atomization enthalpy at 298.15 K (kcal/mol): -1665.494854733
Atomization free energy at 298.15 K (kcal/mol): -1523.140673029