Molecule SMILES: Cc1ncc(o1)N(=O)=O
Rotational constants A, B, C (GHz): 4.38235, 1.16113, 0.92319
Dipole moment mu (Debye): 3.8586
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): -0.0953
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1173.446
Zero-point vibrational energy (Hartree): 0.088716
Internal energy at 0 K (Hartree): -489.834886
Internal energy at 298.15 K (Hartree): -489.827244
Enthalpy at 298.15 K (Hartree): -489.8263
Free energy at 298.15 K (Hartree): -489.867896
Heat capacity at 298.15 K (cal/mol K): 26.562
Atomization energy at 0 K (kcal/mol): -1308.511259723
Atomization energy at 298.15 K (kcal/mol): -1315.269531653
Atomization enthalpy at 298.15 K (kcal/mol): -1322.3804636411
Atomization free energy at 298.15 K (kcal/mol): -1218.95505777