Molecule SMILES: c1c(c[nH]c1N(=O)=O)O
Rotational constants A, B, C (GHz): 4.56556, 1.08208, 0.87476
Dipole moment mu (Debye): 3.7968
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0777
HOMO-LUMO gap (Hartree): 0.1499
Electronic spatial extent r2 (Bohr^2): 1196.7901
Zero-point vibrational energy (Hartree): 0.089704
Internal energy at 0 K (Hartree): -489.835306
Internal energy at 298.15 K (Hartree): -489.827835
Enthalpy at 298.15 K (Hartree): -489.826891
Free energy at 298.15 K (Hartree): -489.867469
Heat capacity at 298.15 K (cal/mol K): 27.755
Atomization energy at 0 K (kcal/mol): -1308.774813503
Atomization energy at 298.15 K (kcal/mol): -1315.640389472
Atomization enthalpy at 298.15 K (kcal/mol): -1322.75132146
Atomization free energy at 298.15 K (kcal/mol): -1218.6871114271