Molecule SMILES: Cc1nc(cc(n1)F)N
Rotational constants A, B, C (GHz): 1.97987, 1.8206, 0.95436
Dipole moment mu (Debye): 3.5168
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1152.2096
Zero-point vibrational energy (Hartree): 0.113053
Internal energy at 0 K (Hartree): -458.176959
Internal energy at 298.15 K (Hartree): -458.168862
Enthalpy at 298.15 K (Hartree): -458.167918
Free energy at 298.15 K (Hartree): -458.21011
Heat capacity at 298.15 K (cal/mol K): 30.041
Atomization energy at 0 K (kcal/mol): -1550.667610332
Atomization energy at 298.15 K (kcal/mol): -1558.918098664
Atomization enthalpy at 298.15 K (kcal/mol): -1567.215022662
Atomization free energy at 298.15 K (kcal/mol): -1448.120089552