Molecule SMILES: CNc1nccc(n1)F
Rotational constants A, B, C (GHz): 3.80958, 1.16878, 0.8994
Dipole moment mu (Debye): 1.6061
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1214.5656
Zero-point vibrational energy (Hartree): 0.113796
Internal energy at 0 K (Hartree): -458.164394
Internal energy at 298.15 K (Hartree): -458.156318
Enthalpy at 298.15 K (Hartree): -458.155374
Free energy at 298.15 K (Hartree): -458.198401
Heat capacity at 298.15 K (cal/mol K): 28.722
Atomization energy at 0 K (kcal/mol): -1542.782959747
Atomization energy at 298.15 K (kcal/mol): -1551.046625768
Atomization enthalpy at 298.15 K (kcal/mol): -1559.343549766
Atomization free energy at 298.15 K (kcal/mol): -1440.772586671