Molecule SMILES: Cc1c2c(nno2)no1
Rotational constants A, B, C (GHz): 3.6334, 1.64326, 1.13956
Dipole moment mu (Debye): 3.4306
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.095
HOMO-LUMO gap (Hartree): 0.1665
Electronic spatial extent r2 (Bohr^2): 965.1755
Zero-point vibrational energy (Hartree): 0.077006
Internal energy at 0 K (Hartree): -468.73267
Internal energy at 298.15 K (Hartree): -468.725732
Enthalpy at 298.15 K (Hartree): -468.724788
Free energy at 298.15 K (Hartree): -468.764493
Heat capacity at 298.15 K (cal/mol K): 25.165
Atomization energy at 0 K (kcal/mol): -1232.441481198
Atomization energy at 298.15 K (kcal/mol): -1238.75296672
Atomization enthalpy at 298.15 K (kcal/mol): -1245.270902703
Atomization free energy at 298.15 K (kcal/mol): -1148.7738237011