Molecule SMILES: Cc1c([nH]nn1)NC
Rotational constants A, B, C (GHz): 3.36293, 1.84925, 1.21804
Dipole moment mu (Debye): 5.7055
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 975.5566
Zero-point vibrational energy (Hartree): 0.13134
Internal energy at 0 K (Hartree): -376.098666
Internal energy at 298.15 K (Hartree): -376.090398
Enthalpy at 298.15 K (Hartree): -376.089454
Free energy at 298.15 K (Hartree): -376.131854
Heat capacity at 298.15 K (cal/mol K): 29.07
Atomization energy at 0 K (kcal/mol): -1489.67499055
Atomization energy at 298.15 K (kcal/mol): -1498.706100078
Atomization enthalpy at 298.15 K (kcal/mol): -1507.59664759
Atomization free energy at 298.15 K (kcal/mol): -1382.767537238