Molecule SMILES: c1ccncc(=NO)c1
Rotational constants A, B, C (GHz): 3.40454, 1.3157, 0.9798
Dipole moment mu (Debye): 1.3607
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.067
HOMO-LUMO gap (Hartree): 0.1427
Electronic spatial extent r2 (Bohr^2): 1143.9978
Zero-point vibrational energy (Hartree): 0.114047
Internal energy at 0 K (Hartree): -416.777187
Internal energy at 298.15 K (Hartree): -416.769705
Enthalpy at 298.15 K (Hartree): -416.768761
Free energy at 298.15 K (Hartree): -416.809292
Heat capacity at 298.15 K (cal/mol K): 28.62
Atomization energy at 0 K (kcal/mol): -1545.3137035441
Atomization energy at 298.15 K (kcal/mol): -1553.9507374201
Atomization enthalpy at 298.15 K (kcal/mol): -1562.247661418
Atomization free energy at 298.15 K (kcal/mol): -1442.3306915181