Molecule SMILES: c1c(c(noc1=O)F)N
Rotational constants A, B, C (GHz): 3.23181, 1.41336, 0.98352
Dipole moment mu (Debye): 6.7551
Isotropic polarizability alpha (Bohr^3): 62.03
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1061.1257
Zero-point vibrational energy (Hartree): 0.076463
Internal energy at 0 K (Hartree): -513.915506
Internal energy at 298.15 K (Hartree): -513.90802
Enthalpy at 298.15 K (Hartree): -513.907075
Free energy at 298.15 K (Hartree): -513.947486
Heat capacity at 298.15 K (cal/mol K): 28.041
Atomization energy at 0 K (kcal/mol): -1262.5412054011
Atomization energy at 298.15 K (kcal/mol): -1268.508815991
Atomization enthalpy at 298.15 K (kcal/mol): -1275.026124465
Atomization free energy at 298.15 K (kcal/mol): -1179.111373815