Molecule SMILES: O1C=C2C=CN=C2C=N1
Rotational constants A, B, C (GHz): 4.11191, 1.66595, 1.1856
Dipole moment mu (Debye): 2.5764
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0779
HOMO-LUMO gap (Hartree): 0.1599
Electronic spatial extent r2 (Bohr^2): 934.6295
Zero-point vibrational energy (Hartree): 0.092446
Internal energy at 0 K (Hartree): -415.608408
Internal energy at 298.15 K (Hartree): -415.602539
Enthalpy at 298.15 K (Hartree): -415.601595
Free energy at 298.15 K (Hartree): -415.638589
Heat capacity at 298.15 K (cal/mol K): 23.377
Atomization energy at 0 K (kcal/mol): -1439.745981947
Atomization energy at 298.15 K (kcal/mol): -1447.618082352
Atomization enthalpy at 298.15 K (kcal/mol): -1454.72901434
Atomization free energy at 298.15 K (kcal/mol): -1348.9266043771