Molecule SMILES: Cn1ccncc1=O
Rotational constants A, B, C (GHz): 3.56656, 2.32415, 1.41955
Dipole moment mu (Debye): 4.0599
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 822.6726
Zero-point vibrational energy (Hartree): 0.109211
Internal energy at 0 K (Hartree): -378.777619
Internal energy at 298.15 K (Hartree): -378.770826
Enthalpy at 298.15 K (Hartree): -378.769882
Free energy at 298.15 K (Hartree): -378.808817
Heat capacity at 298.15 K (cal/mol K): 24.88
Atomization energy at 0 K (kcal/mol): -1449.43283838
Atomization energy at 298.15 K (kcal/mol): -1457.613045704
Atomization enthalpy at 298.15 K (kcal/mol): -1465.317601206
Atomization free energy at 298.15 K (kcal/mol): -1355.007794096