Molecule SMILES: CC(=O)Nc1cnno1
Rotational constants A, B, C (GHz): 5.2352, 0.99607, 0.84125
Dipole moment mu (Debye): 6.6641
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1286.0502
Zero-point vibrational energy (Hartree): 0.099398
Internal energy at 0 K (Hartree): -470.010477
Internal energy at 298.15 K (Hartree): -470.002029
Enthalpy at 298.15 K (Hartree): -470.001085
Free energy at 298.15 K (Hartree): -470.045045
Heat capacity at 298.15 K (cal/mol K): 29.221
Atomization energy at 0 K (kcal/mol): -1406.425254047
Atomization energy at 298.15 K (kcal/mol): -1413.566306467
Atomization enthalpy at 298.15 K (kcal/mol): -1421.27023446
Atomization free energy at 298.15 K (kcal/mol): -1311.109146983