Molecule SMILES: CCC1=CON=CC1=N
Rotational constants A, B, C (GHz): 2.84086, 1.39479, 1.00535
Dipole moment mu (Debye): 0.6941
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1173.8946
Zero-point vibrational energy (Hartree): 0.136706
Internal energy at 0 K (Hartree): -417.990763
Internal energy at 298.15 K (Hartree): -417.98262
Enthalpy at 298.15 K (Hartree): -417.981675
Free energy at 298.15 K (Hartree): -418.023744
Heat capacity at 298.15 K (cal/mol K): 30.463
Atomization energy at 0 K (kcal/mol): -1678.9919458141
Atomization energy at 298.15 K (kcal/mol): -1688.991301729
Atomization enthalpy at 298.15 K (kcal/mol): -1698.473590228
Atomization free energy at 298.15 K (kcal/mol): -1563.1876699001