Molecule SMILES: Cc1c(nccc1F)C
Rotational constants A, B, C (GHz): 2.31524, 1.75579, 1.01101
Dipole moment mu (Debye): 1.0592
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1129.2595
Zero-point vibrational energy (Hartree): 0.1356
Internal energy at 0 K (Hartree): -426.050296
Internal energy at 298.15 K (Hartree): -426.041966
Enthalpy at 298.15 K (Hartree): -426.041022
Free energy at 298.15 K (Hartree): -426.083266
Heat capacity at 298.15 K (cal/mol K): 30.99
Atomization energy at 0 K (kcal/mol): -1768.3937805531
Atomization energy at 298.15 K (kcal/mol): -1778.2764197941
Atomization enthalpy at 298.15 K (kcal/mol): -1787.759335802
Atomization free energy at 298.15 K (kcal/mol): -1652.97793271