Molecule SMILES: Cc1c(cno1)N(=O)=O
Rotational constants A, B, C (GHz): 2.80192, 1.60291, 1.02604
Dipole moment mu (Debye): 2.1401
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2912
LUMO energy (Hartree): -0.0891
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1053.3433
Zero-point vibrational energy (Hartree): 0.088281
Internal energy at 0 K (Hartree): -489.801414
Internal energy at 298.15 K (Hartree): -489.793703
Enthalpy at 298.15 K (Hartree): -489.792759
Free energy at 298.15 K (Hartree): -489.834711
Heat capacity at 298.15 K (cal/mol K): 26.787
Atomization energy at 0 K (kcal/mol): -1287.5072784751
Atomization energy at 298.15 K (kcal/mol): -1294.222252284
Atomization enthalpy at 298.15 K (kcal/mol): -1301.3331842721
Atomization free energy at 298.15 K (kcal/mol): -1198.1311716051