Molecule SMILES: Cc1c(c(ncn1)N)F
Rotational constants A, B, C (GHz): 2.4187, 1.83359, 1.05013
Dipole moment mu (Debye): 2.4857
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1067.4262
Zero-point vibrational energy (Hartree): 0.113216
Internal energy at 0 K (Hartree): -458.16278
Internal energy at 298.15 K (Hartree): -458.154613
Enthalpy at 298.15 K (Hartree): -458.153669
Free energy at 298.15 K (Hartree): -458.196023
Heat capacity at 298.15 K (cal/mol K): 30.06
Atomization energy at 0 K (kcal/mol): -1541.770160221
Atomization energy at 298.15 K (kcal/mol): -1549.976722923
Atomization enthalpy at 298.15 K (kcal/mol): -1558.273646921
Atomization free energy at 298.15 K (kcal/mol): -1439.2803702691