Molecule SMILES: Cn1ccc(n1)N(=O)=O
Rotational constants A, B, C (GHz): 4.33425, 1.15085, 0.91468
Dipole moment mu (Debye): 6.679
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0729
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1194.4875
Zero-point vibrational energy (Hartree): 0.101465
Internal energy at 0 K (Hartree): -469.94218
Internal energy at 298.15 K (Hartree): -469.934335
Enthalpy at 298.15 K (Hartree): -469.933391
Free energy at 298.15 K (Hartree): -469.976063
Heat capacity at 298.15 K (cal/mol K): 27.241
Atomization energy at 0 K (kcal/mol): -1363.568271874
Atomization energy at 298.15 K (kcal/mol): -1371.087712221
Atomization enthalpy at 298.15 K (kcal/mol): -1378.791640214
Atomization free energy at 298.15 K (kcal/mol): -1267.822321145