Molecule SMILES: Cc1c(nc([nH]1)C)NC
Rotational constants A, B, C (GHz): 2.1766, 1.43669, 0.88122
Dipole moment mu (Debye): 2.8421
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.1649
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1355.4754
Zero-point vibrational energy (Hartree): 0.17075
Internal energy at 0 K (Hartree): -399.377948
Internal energy at 298.15 K (Hartree): -399.367654
Enthalpy at 298.15 K (Hartree): -399.36671
Free energy at 298.15 K (Hartree): -399.413999
Heat capacity at 298.15 K (cal/mol K): 36.105
Atomization energy at 0 K (kcal/mol): -1909.34045957
Atomization energy at 298.15 K (kcal/mol): -1920.6557018581
Atomization enthalpy at 298.15 K (kcal/mol): -1931.917605881
Atomization free energy at 298.15 K (kcal/mol): -1775.354110381