Molecule SMILES: CN=c1ccocc1F
Rotational constants A, B, C (GHz): 2.53268, 1.53517, 0.96157
Dipole moment mu (Debye): 3.2387
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1149.0142
Zero-point vibrational energy (Hartree): 0.112231
Internal energy at 0 K (Hartree): -461.920025
Internal energy at 298.15 K (Hartree): -461.912158
Enthalpy at 298.15 K (Hartree): -461.911214
Free energy at 298.15 K (Hartree): -461.952815
Heat capacity at 298.15 K (cal/mol K): 28.921
Atomization energy at 0 K (kcal/mol): -1550.3143227651
Atomization energy at 298.15 K (kcal/mol): -1558.709765676
Atomization enthalpy at 298.15 K (kcal/mol): -1567.006689674
Atomization free energy at 298.15 K (kcal/mol): -1447.900461402