Molecule SMILES: Cc1cncc(c1F)C
Rotational constants A, B, C (GHz): 2.27944, 1.79292, 1.01614
Dipole moment mu (Debye): 1.4498
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1138.4998
Zero-point vibrational energy (Hartree): 0.13573
Internal energy at 0 K (Hartree): -426.050251
Internal energy at 298.15 K (Hartree): -426.041728
Enthalpy at 298.15 K (Hartree): -426.040784
Free energy at 298.15 K (Hartree): -426.083712
Heat capacity at 298.15 K (cal/mol K): 30.962
Atomization energy at 0 K (kcal/mol): -1768.3655426481
Atomization energy at 298.15 K (kcal/mol): -1778.1270726521
Atomization enthalpy at 298.15 K (kcal/mol): -1787.60998866
Atomization free energy at 298.15 K (kcal/mol): -1653.257801724