Molecule SMILES: CNc1cnccn1
Rotational constants A, B, C (GHz): 5.22569, 1.60365, 1.2379
Dipole moment mu (Debye): 2.4235
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 945.5625
Zero-point vibrational energy (Hartree): 0.121441
Internal energy at 0 K (Hartree): -358.892629
Internal energy at 298.15 K (Hartree): -358.885473
Enthalpy at 298.15 K (Hartree): -358.884529
Free energy at 298.15 K (Hartree): -358.924301
Heat capacity at 298.15 K (cal/mol K): 26.017
Atomization energy at 0 K (kcal/mol): -1509.331709975
Atomization energy at 298.15 K (kcal/mol): -1518.172684276
Atomization enthalpy at 298.15 K (kcal/mol): -1526.470235783
Atomization free energy at 298.15 K (kcal/mol): -1408.466540824