Molecule SMILES: Cn1c(cnn1)N(=O)=O
Rotational constants A, B, C (GHz): 2.93009, 1.65423, 1.06436
Dipole moment mu (Debye): 1.9065
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.2925
LUMO energy (Hartree): -0.1061
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1020.0711
Zero-point vibrational energy (Hartree): 0.089771
Internal energy at 0 K (Hartree): -485.972258
Internal energy at 298.15 K (Hartree): -485.964843
Enthalpy at 298.15 K (Hartree): -485.963898
Free energy at 298.15 K (Hartree): -486.004803
Heat capacity at 298.15 K (cal/mol K): 26.097
Atomization energy at 0 K (kcal/mol): -1233.838316232
Atomization energy at 298.15 K (kcal/mol): -1240.738405196
Atomization enthalpy at 298.15 K (kcal/mol): -1247.848709675
Atomization free energy at 298.15 K (kcal/mol): -1143.630132428