Molecule SMILES: CCc1ccncc1F
Rotational constants A, B, C (GHz): 2.77645, 1.41518, 1.01006
Dipole moment mu (Debye): 2.3553
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1164.3369
Zero-point vibrational energy (Hartree): 0.136927
Internal energy at 0 K (Hartree): -426.040653
Internal energy at 298.15 K (Hartree): -426.032723
Enthalpy at 298.15 K (Hartree): -426.031779
Free energy at 298.15 K (Hartree): -426.073552
Heat capacity at 298.15 K (cal/mol K): 29.714
Atomization energy at 0 K (kcal/mol): -1762.3427112661
Atomization energy at 298.15 K (kcal/mol): -1772.4763541071
Atomization enthalpy at 298.15 K (kcal/mol): -1781.959270115
Atomization free energy at 298.15 K (kcal/mol): -1646.8823102841