Molecule SMILES: C1C2NC2C2=NC=NN12
Rotational constants A, B, C (GHz): 4.12208, 1.67021, 1.29723
Dipole moment mu (Debye): 4.4671
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 923.8882
Zero-point vibrational energy (Hartree): 0.117983
Internal energy at 0 K (Hartree): -412.986705
Internal energy at 298.15 K (Hartree): -412.9807
Enthalpy at 298.15 K (Hartree): -412.979756
Free energy at 298.15 K (Hartree): -413.017103
Heat capacity at 298.15 K (cal/mol K): 23.917
Atomization energy at 0 K (kcal/mol): -1515.913024367
Atomization energy at 298.15 K (kcal/mol): -1525.4762615271
Atomization enthalpy at 298.15 K (kcal/mol): -1533.773185525
Atomization free energy at 298.15 K (kcal/mol): -1411.498664312