Molecule SMILES: CN=c1cccc(o1)F
Rotational constants A, B, C (GHz): 2.69716, 1.44953, 0.94838
Dipole moment mu (Debye): 1.9548
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1162.614
Zero-point vibrational energy (Hartree): 0.111689
Internal energy at 0 K (Hartree): -461.941909
Internal energy at 298.15 K (Hartree): -461.93394
Enthalpy at 298.15 K (Hartree): -461.932996
Free energy at 298.15 K (Hartree): -461.975008
Heat capacity at 298.15 K (cal/mol K): 29.088
Atomization energy at 0 K (kcal/mol): -1564.046729721
Atomization energy at 298.15 K (kcal/mol): -1572.378166714
Atomization enthalpy at 298.15 K (kcal/mol): -1580.675090712
Atomization free energy at 298.15 K (kcal/mol): -1461.826768639