Molecule SMILES: N=C1NC2=C(O1)N=CN2
Rotational constants A, B, C (GHz): 5.27964, 1.38568, 1.10104
Dipole moment mu (Debye): 4.9362
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 997.9379
Zero-point vibrational energy (Hartree): 0.092892
Internal energy at 0 K (Hartree): -448.947778
Internal energy at 298.15 K (Hartree): -448.941285
Enthalpy at 298.15 K (Hartree): -448.940341
Free energy at 298.15 K (Hartree): -448.978561
Heat capacity at 298.15 K (cal/mol K): 25.485
Atomization energy at 0 K (kcal/mol): -1355.152748675
Atomization energy at 298.15 K (kcal/mol): -1362.632028446
Atomization enthalpy at 298.15 K (kcal/mol): -1369.742960434
Atomization free energy at 298.15 K (kcal/mol): -1264.094917685