Molecule SMILES: C1C2NC2C2=NC=CN12
Rotational constants A, B, C (GHz): 4.04011, 1.64114, 1.27248
Dipole moment mu (Debye): 4.2064
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 953.5524
Zero-point vibrational energy (Hartree): 0.129264
Internal energy at 0 K (Hartree): -396.942277
Internal energy at 298.15 K (Hartree): -396.936058
Enthalpy at 298.15 K (Hartree): -396.935114
Free energy at 298.15 K (Hartree): -396.972796
Heat capacity at 298.15 K (cal/mol K): 25.276
Atomization energy at 0 K (kcal/mol): -1636.638225859
Atomization energy at 298.15 K (kcal/mol): -1646.956356346
Atomization enthalpy at 298.15 K (kcal/mol): -1655.846276349
Atomization free energy at 298.15 K (kcal/mol): -1525.922420426