Molecule SMILES: c1cnc(c(c1N)N)F
Rotational constants A, B, C (GHz): 2.38594, 1.82348, 1.03718
Dipole moment mu (Debye): 4.0406
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1060.5474
Zero-point vibrational energy (Hartree): 0.115057
Internal energy at 0 K (Hartree): -458.159277
Internal energy at 298.15 K (Hartree): -458.151686
Enthalpy at 298.15 K (Hartree): -458.150741
Free energy at 298.15 K (Hartree): -458.190994
Heat capacity at 298.15 K (cal/mol K): 29.811
Atomization energy at 0 K (kcal/mol): -1539.571996194
Atomization energy at 298.15 K (kcal/mol): -1548.14000408
Atomization enthalpy at 298.15 K (kcal/mol): -1556.436300569
Atomization free energy at 298.15 K (kcal/mol): -1436.124627508