Molecule SMILES: Cc1cncc(c1C)F
Rotational constants A, B, C (GHz): 2.2666, 1.76488, 1.00457
Dipole moment mu (Debye): 2.6944
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1134.8569
Zero-point vibrational energy (Hartree): 0.13574
Internal energy at 0 K (Hartree): -426.046082
Internal energy at 298.15 K (Hartree): -426.037763
Enthalpy at 298.15 K (Hartree): -426.036818
Free energy at 298.15 K (Hartree): -426.078991
Heat capacity at 298.15 K (cal/mol K): 30.929
Atomization energy at 0 K (kcal/mol): -1765.7494576271
Atomization energy at 298.15 K (kcal/mol): -1775.6389994671
Atomization enthalpy at 298.15 K (kcal/mol): -1785.121287966
Atomization free energy at 298.15 K (kcal/mol): -1650.295331735