Molecule SMILES: Cn1ccc2c1nno2
Rotational constants A, B, C (GHz): 3.37828, 1.72732, 1.15123
Dipole moment mu (Debye): 5.325
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 982.689
Zero-point vibrational energy (Hartree): 0.102287
Internal energy at 0 K (Hartree): -432.849379
Internal energy at 298.15 K (Hartree): -432.842126
Enthalpy at 298.15 K (Hartree): -432.841182
Free energy at 298.15 K (Hartree): -432.882422
Heat capacity at 298.15 K (cal/mol K): 26.453
Atomization energy at 0 K (kcal/mol): -1442.010661928
Atomization energy at 298.15 K (kcal/mol): -1449.902215112
Atomization enthalpy at 298.15 K (kcal/mol): -1457.606143105
Atomization free energy at 298.15 K (kcal/mol): -1345.9936273111