Molecule SMILES: CC(=O)c1c(nno1)N
Rotational constants A, B, C (GHz): 2.78514, 1.56732, 1.00975
Dipole moment mu (Debye): 1.6509
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.1588
Electronic spatial extent r2 (Bohr^2): 1092.3853
Zero-point vibrational energy (Hartree): 0.09969
Internal energy at 0 K (Hartree): -470.008565
Internal energy at 298.15 K (Hartree): -470.000235
Enthalpy at 298.15 K (Hartree): -469.999291
Free energy at 298.15 K (Hartree): -470.041871
Heat capacity at 298.15 K (cal/mol K): 29.893
Atomization energy at 0 K (kcal/mol): -1405.225456839
Atomization energy at 298.15 K (kcal/mol): -1412.440555321
Atomization enthalpy at 298.15 K (kcal/mol): -1420.1444833141
Atomization free energy at 298.15 K (kcal/mol): -1309.1174334171