Molecule SMILES: c1cc(nc(c1)F)N
Rotational constants A, B, C (GHz): 3.70661, 1.94967, 1.27869
Dipole moment mu (Debye): 3.1363
Isotropic polarizability alpha (Bohr^3): 64.25
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 864.2994
Zero-point vibrational energy (Hartree): 0.097508
Internal energy at 0 K (Hartree): -402.821967
Internal energy at 298.15 K (Hartree): -402.815645
Enthalpy at 298.15 K (Hartree): -402.814701
Free energy at 298.15 K (Hartree): -402.852242
Heat capacity at 298.15 K (cal/mol K): 24.851
Atomization energy at 0 K (kcal/mol): -1380.70177761
Atomization energy at 298.15 K (kcal/mol): -1388.2889889291
Atomization enthalpy at 298.15 K (kcal/mol): -1395.400548426
Atomization free energy at 298.15 K (kcal/mol): -1292.470247156