Molecule SMILES: Cc1c(n[nH]c1NC)N
Rotational constants A, B, C (GHz): 3.12622, 1.22148, 0.89133
Dipole moment mu (Debye): 3.3062
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.1815
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1309.0468
Zero-point vibrational energy (Hartree): 0.160165
Internal energy at 0 K (Hartree): -415.405213
Internal energy at 298.15 K (Hartree): -415.39516
Enthalpy at 298.15 K (Hartree): -415.394216
Free energy at 298.15 K (Hartree): -415.440073
Heat capacity at 298.15 K (cal/mol K): 36.017
Atomization energy at 0 K (kcal/mol): -1777.845321111
Atomization energy at 298.15 K (kcal/mol): -1788.422612815
Atomization enthalpy at 298.15 K (kcal/mol): -1799.091520833
Atomization free energy at 298.15 K (kcal/mol): -1649.48898267