Molecule SMILES: c1nc2c(o1)N=C(C2)N
Rotational constants A, B, C (GHz): 5.15653, 1.3107, 1.05235
Dipole moment mu (Debye): 3.8718
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.1907
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1052.5433
Zero-point vibrational energy (Hartree): 0.103816
Internal energy at 0 K (Hartree): -432.9005
Internal energy at 298.15 K (Hartree): -432.893671
Enthalpy at 298.15 K (Hartree): -432.892727
Free energy at 298.15 K (Hartree): -432.931511
Heat capacity at 298.15 K (cal/mol K): 26.662
Atomization energy at 0 K (kcal/mol): -1474.089549517
Atomization energy at 298.15 K (kcal/mol): -1482.247166517
Atomization enthalpy at 298.15 K (kcal/mol): -1489.95109451
Atomization free energy at 298.15 K (kcal/mol): -1376.797416612