Molecule SMILES: c1c(ncc(n1)F)N
Rotational constants A, B, C (GHz): 5.98716, 1.55336, 1.23451
Dipole moment mu (Debye): 3.1182
Isotropic polarizability alpha (Bohr^3): 60.69
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 873.6521
Zero-point vibrational energy (Hartree): 0.085514
Internal energy at 0 K (Hartree): -418.860531
Internal energy at 298.15 K (Hartree): -418.8543
Enthalpy at 298.15 K (Hartree): -418.853356
Free energy at 298.15 K (Hartree): -418.890806
Heat capacity at 298.15 K (cal/mol K): 23.901
Atomization energy at 0 K (kcal/mol): -1256.296863342
Atomization energy at 298.15 K (kcal/mol): -1263.051997727
Atomization enthalpy at 298.15 K (kcal/mol): -1269.570561219
Atomization free energy at 298.15 K (kcal/mol): -1174.442706855