Molecule SMILES: Cc1c(nno1)C(=O)N
Rotational constants A, B, C (GHz): 2.73336, 1.55134, 0.99578
Dipole moment mu (Debye): 0.8395
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1100.0506
Zero-point vibrational energy (Hartree): 0.100084
Internal energy at 0 K (Hartree): -470.033194
Internal energy at 298.15 K (Hartree): -470.024752
Enthalpy at 298.15 K (Hartree): -470.023808
Free energy at 298.15 K (Hartree): -470.066592
Heat capacity at 298.15 K (cal/mol K): 29.985
Atomization energy at 0 K (kcal/mol): -1420.680376
Atomization energy at 298.15 K (kcal/mol): -1427.825193474
Atomization enthalpy at 298.15 K (kcal/mol): -1435.529121467
Atomization free energy at 298.15 K (kcal/mol): -1324.630083406