Molecule SMILES: Cc1ncnc(n1)C
Rotational constants A, B, C (GHz): 3.9728, 1.92288, 1.31674
Dipole moment mu (Debye): 0.6644
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 913.8263
Zero-point vibrational energy (Hartree): 0.119397
Internal energy at 0 K (Hartree): -358.915907
Internal energy at 298.15 K (Hartree): -358.908101
Enthalpy at 298.15 K (Hartree): -358.907157
Free energy at 298.15 K (Hartree): -358.950535
Heat capacity at 298.15 K (cal/mol K): 26.507
Atomization energy at 0 K (kcal/mol): -1523.938864477
Atomization energy at 298.15 K (kcal/mol): -1532.371957928
Atomization enthalpy at 298.15 K (kcal/mol): -1540.669509435
Atomization free energy at 298.15 K (kcal/mol): -1424.92861193