Molecule SMILES: c1c(cncn1)F
Rotational constants A, B, C (GHz): 6.06795, 2.70281, 1.86991
Dipole moment mu (Debye): 1.0018
Isotropic polarizability alpha (Bohr^3): 49.78
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 593.2708
Zero-point vibrational energy (Hartree): 0.068855
Internal energy at 0 K (Hartree): -363.504227
Internal energy at 298.15 K (Hartree): -363.499332
Enthalpy at 298.15 K (Hartree): -363.498388
Free energy at 298.15 K (Hartree): -363.532944
Heat capacity at 298.15 K (cal/mol K): 18.01
Atomization energy at 0 K (kcal/mol): -1085.507738812
Atomization energy at 298.15 K (kcal/mol): -1091.324119733
Atomization enthalpy at 298.15 K (kcal/mol): -1096.657318724
Atomization free energy at 298.15 K (kcal/mol): -1018.796629513