Molecule SMILES: c1cnnc(n1)F
Rotational constants A, B, C (GHz): 6.21167, 2.90875, 1.98107
Dipole moment mu (Debye): 3.3481
Isotropic polarizability alpha (Bohr^3): 46.06
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0899
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 559.2432
Zero-point vibrational energy (Hartree): 0.056396
Internal energy at 0 K (Hartree): -379.527167
Internal energy at 298.15 K (Hartree): -379.522386
Enthalpy at 298.15 K (Hartree): -379.521442
Free energy at 298.15 K (Hartree): -379.555854
Heat capacity at 298.15 K (cal/mol K): 17.148
Atomization energy at 0 K (kcal/mol): -951.298623928
Atomization energy at 298.15 K (kcal/mol): -956.297360622
Atomization enthalpy at 298.15 K (kcal/mol): -961.037563608
Atomization free energy at 298.15 K (kcal/mol): -890.946063326