Molecule SMILES: Cc1cc(on1)N(=O)=O
Rotational constants A, B, C (GHz): 4.77381, 1.08718, 0.89042
Dipole moment mu (Debye): 4.5157
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.3008
LUMO energy (Hartree): -0.1073
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1213.8733
Zero-point vibrational energy (Hartree): 0.08808
Internal energy at 0 K (Hartree): -489.792417
Internal energy at 298.15 K (Hartree): -489.784757
Enthalpy at 298.15 K (Hartree): -489.783813
Free energy at 298.15 K (Hartree): -489.82536
Heat capacity at 298.15 K (cal/mol K): 26.907
Atomization energy at 0 K (kcal/mol): -1281.861580002
Atomization energy at 298.15 K (kcal/mol): -1288.60855677
Atomization enthalpy at 298.15 K (kcal/mol): -1295.719488758
Atomization free energy at 298.15 K (kcal/mol): -1192.263334946