Molecule SMILES: c1c(=O)nc(on1)CN
Rotational constants A, B, C (GHz): 2.95862, 1.34683, 0.93527
Dipole moment mu (Debye): 1.8999
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0809
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1167.5458
Zero-point vibrational energy (Hartree): 0.101144
Internal energy at 0 K (Hartree): -469.993239
Internal energy at 298.15 K (Hartree): -469.985183
Enthalpy at 298.15 K (Hartree): -469.984239
Free energy at 298.15 K (Hartree): -470.026862
Heat capacity at 298.15 K (cal/mol K): 28.45
Atomization energy at 0 K (kcal/mol): -1395.6082539051
Atomization energy at 298.15 K (kcal/mol): -1402.995289853
Atomization enthalpy at 298.15 K (kcal/mol): -1410.699217846
Atomization free energy at 298.15 K (kcal/mol): -1299.699150836