Molecule SMILES: C1NC1C1=CN=NN1
Rotational constants A, B, C (GHz): 6.35997, 1.40409, 1.24388
Dipole moment mu (Debye): 5.9345
Isotropic polarizability alpha (Bohr^3): 63.94
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 935.604
Zero-point vibrational energy (Hartree): 0.110187
Internal energy at 0 K (Hartree): -374.868187
Internal energy at 298.15 K (Hartree): -374.861658
Enthalpy at 298.15 K (Hartree): -374.860714
Free energy at 298.15 K (Hartree): -374.899663
Heat capacity at 298.15 K (cal/mol K): 23.795
Atomization energy at 0 K (kcal/mol): -1345.389963653
Atomization energy at 298.15 K (kcal/mol): -1353.735205844
Atomization enthalpy at 298.15 K (kcal/mol): -1361.439761346
Atomization free energy at 298.15 K (kcal/mol): -1250.779176705