Molecule SMILES: CNc1cccc(n1)F
Rotational constants A, B, C (GHz): 3.57577, 1.14829, 0.87452
Dipole moment mu (Debye): 3.2548
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1258.9535
Zero-point vibrational energy (Hartree): 0.125331
Internal energy at 0 K (Hartree): -442.104376
Internal energy at 298.15 K (Hartree): -442.096334
Enthalpy at 298.15 K (Hartree): -442.09539
Free energy at 298.15 K (Hartree): -442.13738
Heat capacity at 298.15 K (cal/mol K): 29.848
Atomization energy at 0 K (kcal/mol): -1653.7252959291
Atomization energy at 298.15 K (kcal/mol): -1662.8994775091
Atomization enthalpy at 298.15 K (kcal/mol): -1671.789397512
Atomization free energy at 298.15 K (kcal/mol): -1544.7081573591