Molecule SMILES: Cc1c(cn(n1)C)NC
Rotational constants A, B, C (GHz): 2.3695, 1.35061, 0.87632
Dipole moment mu (Debye): 2.1764
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.1816
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1358.5007
Zero-point vibrational energy (Hartree): 0.171017
Internal energy at 0 K (Hartree): -399.348092
Internal energy at 298.15 K (Hartree): -399.338123
Enthalpy at 298.15 K (Hartree): -399.337179
Free energy at 298.15 K (Hartree): -399.383353
Heat capacity at 298.15 K (cal/mol K): 35.361
Atomization energy at 0 K (kcal/mol): -1890.605550866
Atomization energy at 298.15 K (kcal/mol): -1902.124733579
Atomization enthalpy at 298.15 K (kcal/mol): -1913.386637602
Atomization free energy at 298.15 K (kcal/mol): -1756.123469567