Molecule SMILES: OC1C=CN2N=CN=C12
Rotational constants A, B, C (GHz): 3.40289, 1.70341, 1.19154
Dipole moment mu (Debye): 2.8634
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 959.5141
Zero-point vibrational energy (Hartree): 0.103955
Internal energy at 0 K (Hartree): -432.878167
Internal energy at 298.15 K (Hartree): -432.871462
Enthalpy at 298.15 K (Hartree): -432.870518
Free energy at 298.15 K (Hartree): -432.909394
Heat capacity at 298.15 K (cal/mol K): 25.571
Atomization energy at 0 K (kcal/mol): -1460.07539102
Atomization energy at 298.15 K (kcal/mol): -1468.3108191361
Atomization enthalpy at 298.15 K (kcal/mol): -1476.014747129
Atomization free energy at 298.15 K (kcal/mol): -1362.9188000591