Molecule SMILES: C1C2NC2C2=CON=C12
Rotational constants A, B, C (GHz): 4.05371, 1.55761, 1.22237
Dipole moment mu (Debye): 4.3341
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 963.6073
Zero-point vibrational energy (Hartree): 0.116117
Internal energy at 0 K (Hartree): -416.774331
Internal energy at 298.15 K (Hartree): -416.768219
Enthalpy at 298.15 K (Hartree): -416.767275
Free energy at 298.15 K (Hartree): -416.804755
Heat capacity at 298.15 K (cal/mol K): 24.9
Atomization energy at 0 K (kcal/mol): -1543.5215378401
Atomization energy at 298.15 K (kcal/mol): -1553.018259046
Atomization enthalpy at 298.15 K (kcal/mol): -1561.315183044
Atomization free energy at 298.15 K (kcal/mol): -1439.483683185