Molecule SMILES: Cc1c(cc([nH]1)NC)N
Rotational constants A, B, C (GHz): 3.19482, 1.05447, 0.84434
Dipole moment mu (Debye): 1.5523
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.1637
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1420.9726
Zero-point vibrational energy (Hartree): 0.171278
Internal energy at 0 K (Hartree): -399.35349
Internal energy at 298.15 K (Hartree): -399.343142
Enthalpy at 298.15 K (Hartree): -399.342198
Free energy at 298.15 K (Hartree): -399.389627
Heat capacity at 298.15 K (cal/mol K): 36.896
Atomization energy at 0 K (kcal/mol): -1893.992844448
Atomization energy at 298.15 K (kcal/mol): -1905.27420125
Atomization enthalpy at 298.15 K (kcal/mol): -1916.536105273
Atomization free energy at 298.15 K (kcal/mol): -1760.060461033