Molecule SMILES: c1cnc(cc1F)O
Rotational constants A, B, C (GHz): 4.02734, 1.81765, 1.2524
Dipole moment mu (Debye): 0.7288
Isotropic polarizability alpha (Bohr^3): 59.17
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 856.3824
Zero-point vibrational energy (Hartree): 0.085481
Internal energy at 0 K (Hartree): -422.696556
Internal energy at 298.15 K (Hartree): -422.690613
Enthalpy at 298.15 K (Hartree): -422.689669
Free energy at 298.15 K (Hartree): -422.726638
Heat capacity at 298.15 K (cal/mol K): 23.08
Atomization energy at 0 K (kcal/mol): -1314.276184906
Atomization energy at 298.15 K (kcal/mol): -1321.212669392
Atomization enthalpy at 298.15 K (kcal/mol): -1327.731232884
Atomization free energy at 298.15 K (kcal/mol): -1232.661109348