Molecule SMILES: O=CC1CN2N=NC=C12
Rotational constants A, B, C (GHz): 4.2909, 1.21406, 1.07391
Dipole moment mu (Debye): 4.5865
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1074.8644
Zero-point vibrational energy (Hartree): 0.101997
Internal energy at 0 K (Hartree): -432.826872
Internal energy at 298.15 K (Hartree): -432.819723
Enthalpy at 298.15 K (Hartree): -432.818779
Free energy at 298.15 K (Hartree): -432.859356
Heat capacity at 298.15 K (cal/mol K): 25.511
Atomization energy at 0 K (kcal/mol): -1427.887316865
Atomization energy at 298.15 K (kcal/mol): -1435.8441309851
Atomization enthalpy at 298.15 K (kcal/mol): -1443.548058978
Atomization free energy at 298.15 K (kcal/mol): -1331.519504717