Molecule SMILES: Cc1cncc(c1O)F
Rotational constants A, B, C (GHz): 2.34239, 1.79263, 1.02187
Dipole moment mu (Debye): 1.9758
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1082.2914
Zero-point vibrational energy (Hartree): 0.112883
Internal energy at 0 K (Hartree): -461.976125
Internal energy at 298.15 K (Hartree): -461.968353
Enthalpy at 298.15 K (Hartree): -461.967408
Free energy at 298.15 K (Hartree): -462.008369
Heat capacity at 298.15 K (cal/mol K): 29.277
Atomization energy at 0 K (kcal/mol): -1585.5175776651
Atomization energy at 298.15 K (kcal/mol): -1593.9726339311
Atomization enthalpy at 298.15 K (kcal/mol): -1602.26893042
Atomization free energy at 298.15 K (kcal/mol): -1482.7610963881