Molecule SMILES: c1nc2c(o1)C=CCN2
Rotational constants A, B, C (GHz): 3.75436, 1.65687, 1.17043
Dipole moment mu (Debye): 1.3468
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.1769
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.1536
Electronic spatial extent r2 (Bohr^2): 981.4274
Zero-point vibrational energy (Hartree): 0.116458
Internal energy at 0 K (Hartree): -416.841587
Internal energy at 298.15 K (Hartree): -416.835024
Enthalpy at 298.15 K (Hartree): -416.83408
Free energy at 298.15 K (Hartree): -416.872494
Heat capacity at 298.15 K (cal/mol K): 25.897
Atomization energy at 0 K (kcal/mol): -1585.725283144
Atomization energy at 298.15 K (kcal/mol): -1594.938997791
Atomization enthalpy at 298.15 K (kcal/mol): -1603.235921789
Atomization free energy at 298.15 K (kcal/mol): -1481.990515336