Molecule SMILES: Cc1c(n(nn1)C)NC
Rotational constants A, B, C (GHz): 2.06174, 1.75917, 1.01523
Dipole moment mu (Debye): 4.905
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1200.9439
Zero-point vibrational energy (Hartree): 0.159379
Internal energy at 0 K (Hartree): -415.386718
Internal energy at 298.15 K (Hartree): -415.376895
Enthalpy at 298.15 K (Hartree): -415.37595
Free energy at 298.15 K (Hartree): -415.42214
Heat capacity at 298.15 K (cal/mol K): 34.038
Atomization energy at 0 K (kcal/mol): -1766.239542156
Atomization energy at 298.15 K (kcal/mol): -1776.96116093
Atomization enthalpy at 298.15 K (kcal/mol): -1787.629441439
Atomization free energy at 298.15 K (kcal/mol): -1638.235863773