Molecule SMILES: Cc1cnc(nc1)N
Rotational constants A, B, C (GHz): 5.79791, 1.55933, 1.23914
Dipole moment mu (Debye): 0.7926
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 949.9109
Zero-point vibrational energy (Hartree): 0.121142
Internal energy at 0 K (Hartree): -358.917985
Internal energy at 298.15 K (Hartree): -358.910612
Enthalpy at 298.15 K (Hartree): -358.909668
Free energy at 298.15 K (Hartree): -358.950547
Heat capacity at 298.15 K (cal/mol K): 27.066
Atomization energy at 0 K (kcal/mol): -1525.242828179
Atomization energy at 298.15 K (kcal/mol): -1533.9476330271
Atomization enthalpy at 298.15 K (kcal/mol): -1542.245184534
Atomization free energy at 298.15 K (kcal/mol): -1424.936142038