Molecule SMILES: Cc1cccc(c1N)F
Rotational constants A, B, C (GHz): 2.29667, 1.76008, 1.0037
Dipole moment mu (Debye): 1.6744
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1130.7937
Zero-point vibrational energy (Hartree): 0.13666
Internal energy at 0 K (Hartree): -426.049368
Internal energy at 298.15 K (Hartree): -426.041268
Enthalpy at 298.15 K (Hartree): -426.040324
Free energy at 298.15 K (Hartree): -426.081544
Heat capacity at 298.15 K (cal/mol K): 31.822
Atomization energy at 0 K (kcal/mol): -1767.811452201
Atomization energy at 298.15 K (kcal/mol): -1777.838418512
Atomization enthalpy at 298.15 K (kcal/mol): -1787.32133452
Atomization free energy at 298.15 K (kcal/mol): -1651.897362212