Molecule SMILES: c1c2c(nno2)no1
Rotational constants A, B, C (GHz): 5.64253, 2.30037, 1.63415
Dipole moment mu (Debye): 2.443
Isotropic polarizability alpha (Bohr^3): 51.6
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.1027
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 664.2325
Zero-point vibrational energy (Hartree): 0.049482
Internal energy at 0 K (Hartree): -429.431758
Internal energy at 298.15 K (Hartree): -429.426659
Enthalpy at 298.15 K (Hartree): -429.425715
Free energy at 298.15 K (Hartree): -429.460889
Heat capacity at 298.15 K (cal/mol K): 19.145
Atomization energy at 0 K (kcal/mol): -947.807163852
Atomization energy at 298.15 K (kcal/mol): -952.606352684
Atomization enthalpy at 298.15 K (kcal/mol): -957.3459281611
Atomization free energy at 298.15 K (kcal/mol): -884.948332304