Molecule SMILES: C1c2c(nn[nH]2)NC=N1
Rotational constants A, B, C (GHz): 3.87653, 1.64671, 1.16576
Dipole moment mu (Debye): 1.7634
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 957.5529
Zero-point vibrational energy (Hartree): 0.105604
Internal energy at 0 K (Hartree): -429.054666
Internal energy at 298.15 K (Hartree): -429.048071
Enthalpy at 298.15 K (Hartree): -429.047127
Free energy at 298.15 K (Hartree): -429.085875
Heat capacity at 298.15 K (cal/mol K): 25.153
Atomization energy at 0 K (kcal/mol): -1409.954992172
Atomization energy at 298.15 K (kcal/mol): -1418.258818769
Atomization enthalpy at 298.15 K (kcal/mol): -1425.962746762
Atomization free energy at 298.15 K (kcal/mol): -1312.426915883