Molecule SMILES: NC1=NC(=NN1)C1CN1
Rotational constants A, B, C (GHz): 5.67085, 0.98288, 0.89157
Dipole moment mu (Debye): 4.7135
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1278.0892
Zero-point vibrational energy (Hartree): 0.127806
Internal energy at 0 K (Hartree): -430.248202
Internal energy at 298.15 K (Hartree): -430.240271
Enthalpy at 298.15 K (Hartree): -430.239326
Free energy at 298.15 K (Hartree): -430.281121
Heat capacity at 298.15 K (cal/mol K): 29.527
Atomization energy at 0 K (kcal/mol): -1531.057954082
Atomization energy at 298.15 K (kcal/mol): -1540.300534143
Atomization enthalpy at 298.15 K (kcal/mol): -1549.189826637
Atomization free energy at 298.15 K (kcal/mol): -1421.231956411