Molecule SMILES: CC12NC1C1NC1C=C2
Rotational constants A, B, C (GHz): 3.17971, 1.59215, 1.26217
Dipole moment mu (Debye): 2.6327
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1040.5869
Zero-point vibrational energy (Hartree): 0.161648
Internal energy at 0 K (Hartree): -382.028554
Internal energy at 298.15 K (Hartree): -382.021072
Enthalpy at 298.15 K (Hartree): -382.020128
Free energy at 298.15 K (Hartree): -382.060003
Heat capacity at 298.15 K (cal/mol K): 30.638
Atomization energy at 0 K (kcal/mol): -1839.039371282
Atomization energy at 298.15 K (kcal/mol): -1851.231243643
Atomization enthalpy at 298.15 K (kcal/mol): -1861.900151661
Atomization free energy at 298.15 K (kcal/mol): -1709.15881348