Molecule SMILES: Cc1nc(nn1C)N
Rotational constants A, B, C (GHz): 3.78522, 1.82777, 1.2535
Dipole moment mu (Debye): 2.4033
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 955.4207
Zero-point vibrational energy (Hartree): 0.13199
Internal energy at 0 K (Hartree): -376.143548
Internal energy at 298.15 K (Hartree): -376.135287
Enthalpy at 298.15 K (Hartree): -376.134343
Free energy at 298.15 K (Hartree): -376.17638
Heat capacity at 298.15 K (cal/mol K): 29.332
Atomization energy at 0 K (kcal/mol): -1517.838849488
Atomization energy at 298.15 K (kcal/mol): -1526.874351579
Atomization enthalpy at 298.15 K (kcal/mol): -1535.764899091
Atomization free energy at 298.15 K (kcal/mol): -1410.708002972