Molecule SMILES: Cc1ncnc(n1)F
Rotational constants A, B, C (GHz): 4.06891, 1.95087, 1.32943
Dipole moment mu (Debye): 1.7946
Isotropic polarizability alpha (Bohr^3): 57.07
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 837.1656
Zero-point vibrational energy (Hartree): 0.084638
Internal energy at 0 K (Hartree): -418.874186
Internal energy at 298.15 K (Hartree): -418.867593
Enthalpy at 298.15 K (Hartree): -418.866649
Free energy at 298.15 K (Hartree): -418.906518
Heat capacity at 298.15 K (cal/mol K): 22.857
Atomization energy at 0 K (kcal/mol): -1264.865498737
Atomization energy at 298.15 K (kcal/mol): -1271.393474864
Atomization enthalpy at 298.15 K (kcal/mol): -1277.912038356
Atomization free energy at 298.15 K (kcal/mol): -1184.302128263