Molecule SMILES: Cc1cnc(nn1)F
Rotational constants A, B, C (GHz): 6.01519, 1.57793, 1.2598
Dipole moment mu (Debye): 3.8137
Isotropic polarizability alpha (Bohr^3): 58.51
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0834
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 877.7207
Zero-point vibrational energy (Hartree): 0.083636
Internal energy at 0 K (Hartree): -418.825333
Internal energy at 298.15 K (Hartree): -418.818752
Enthalpy at 298.15 K (Hartree): -418.817808
Free energy at 298.15 K (Hartree): -418.85673
Heat capacity at 298.15 K (cal/mol K): 23.33
Atomization energy at 0 K (kcal/mol): -1234.20980156
Atomization energy at 298.15 K (kcal/mol): -1240.7453077951
Atomization enthalpy at 298.15 K (kcal/mol): -1247.263871287
Atomization free energy at 298.15 K (kcal/mol): -1153.0597101711