Molecule SMILES: CC1=NC=NC=CC1=O
Rotational constants A, B, C (GHz): 2.68271, 1.69887, 1.12843
Dipole moment mu (Debye): 1.4203
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0837
HOMO-LUMO gap (Hartree): 0.1613
Electronic spatial extent r2 (Bohr^2): 1043.1451
Zero-point vibrational energy (Hartree): 0.112994
Internal energy at 0 K (Hartree): -416.840237
Internal energy at 298.15 K (Hartree): -416.83242
Enthalpy at 298.15 K (Hartree): -416.831476
Free energy at 298.15 K (Hartree): -416.872814
Heat capacity at 298.15 K (cal/mol K): 28.608
Atomization energy at 0 K (kcal/mol): -1584.878145994
Atomization energy at 298.15 K (kcal/mol): -1593.304964355
Atomization enthalpy at 298.15 K (kcal/mol): -1601.601888353
Atomization free energy at 298.15 K (kcal/mol): -1482.191318216