Molecule SMILES: CN=c1c(ncn[nH]1)F
Rotational constants A, B, C (GHz): 2.56929, 1.64602, 1.00965
Dipole moment mu (Debye): 2.7511
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 1089.5694
Zero-point vibrational energy (Hartree): 0.101551
Internal energy at 0 K (Hartree): -474.151212
Internal energy at 298.15 K (Hartree): -474.143561
Enthalpy at 298.15 K (Hartree): -474.142617
Free energy at 298.15 K (Hartree): -474.183621
Heat capacity at 298.15 K (cal/mol K): 27.911
Atomization energy at 0 K (kcal/mol): -1385.906964765
Atomization energy at 298.15 K (kcal/mol): -1393.548141858
Atomization enthalpy at 298.15 K (kcal/mol): -1401.252069851
Atomization free energy at 298.15 K (kcal/mol): -1289.271206274