Molecule SMILES: C1C=Cc2c(nno2)O1
Rotational constants A, B, C (GHz): 3.79869, 1.69225, 1.19137
Dipole moment mu (Debye): 5.1239
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.1561
Electronic spatial extent r2 (Bohr^2): 937.9988
Zero-point vibrational energy (Hartree): 0.090772
Internal energy at 0 K (Hartree): -452.716834
Internal energy at 298.15 K (Hartree): -452.710493
Enthalpy at 298.15 K (Hartree): -452.709549
Free energy at 298.15 K (Hartree): -452.747668
Heat capacity at 298.15 K (cal/mol K): 24.384
Atomization energy at 0 K (kcal/mol): -1371.1084200181
Atomization energy at 298.15 K (kcal/mol): -1378.683708666
Atomization enthalpy at 298.15 K (kcal/mol): -1385.794640654
Atomization free energy at 298.15 K (kcal/mol): -1280.442782153