Molecule SMILES: CCc1cc(ncn1)F
Rotational constants A, B, C (GHz): 3.50943, 1.1135, 0.8996
Dipole moment mu (Debye): 2.4486
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1258.2548
Zero-point vibrational energy (Hartree): 0.125263
Internal energy at 0 K (Hartree): -442.104298
Internal energy at 298.15 K (Hartree): -442.096486
Enthalpy at 298.15 K (Hartree): -442.095542
Free energy at 298.15 K (Hartree): -442.137516
Heat capacity at 298.15 K (cal/mol K): 28.64
Atomization energy at 0 K (kcal/mol): -1653.676350227
Atomization energy at 298.15 K (kcal/mol): -1662.9948588771
Atomization enthalpy at 298.15 K (kcal/mol): -1671.88477888
Atomization free energy at 298.15 K (kcal/mol): -1544.793498583