Molecule SMILES: Cc1ncc(cn1)N
Rotational constants A, B, C (GHz): 5.82423, 1.54504, 1.23176
Dipole moment mu (Debye): 3.1912
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 954.7339
Zero-point vibrational energy (Hartree): 0.120519
Internal energy at 0 K (Hartree): -358.904605
Internal energy at 298.15 K (Hartree): -358.897157
Enthalpy at 298.15 K (Hartree): -358.896213
Free energy at 298.15 K (Hartree): -358.937079
Heat capacity at 298.15 K (cal/mol K): 27.305
Atomization energy at 0 K (kcal/mol): -1516.846757759
Atomization energy at 298.15 K (kcal/mol): -1525.504499432
Atomization enthalpy at 298.15 K (kcal/mol): -1533.802050939
Atomization free energy at 298.15 K (kcal/mol): -1416.484850826