Molecule SMILES: Cc1c(c(c[nH]1)N)NC
Rotational constants A, B, C (GHz): 1.86154, 1.81356, 0.98279
Dipole moment mu (Debye): 1.958
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.1741
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1240.5337
Zero-point vibrational energy (Hartree): 0.171423
Internal energy at 0 K (Hartree): -399.350774
Internal energy at 298.15 K (Hartree): -399.340577
Enthalpy at 298.15 K (Hartree): -399.339633
Free energy at 298.15 K (Hartree): -399.385758
Heat capacity at 298.15 K (cal/mol K): 37.018
Atomization energy at 0 K (kcal/mol): -1892.288530004
Atomization energy at 298.15 K (kcal/mol): -1903.664640665
Atomization enthalpy at 298.15 K (kcal/mol): -1914.926544688
Atomization free energy at 298.15 K (kcal/mol): -1757.632628712