Molecule SMILES: CNc1cc(ncn1)F
Rotational constants A, B, C (GHz): 3.07861, 1.26627, 0.90233
Dipole moment mu (Debye): 4.4446
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1205.2382
Zero-point vibrational energy (Hartree): 0.114062
Internal energy at 0 K (Hartree): -458.160696
Internal energy at 298.15 K (Hartree): -458.152801
Enthalpy at 298.15 K (Hartree): -458.151857
Free energy at 298.15 K (Hartree): -458.193698
Heat capacity at 298.15 K (cal/mol K): 28.59
Atomization energy at 0 K (kcal/mol): -1540.462431465
Atomization energy at 298.15 K (kcal/mol): -1548.839676615
Atomization enthalpy at 298.15 K (kcal/mol): -1557.136600613
Atomization free energy at 298.15 K (kcal/mol): -1437.821411844