Molecule SMILES: Cc1c(ncc(n1)F)N
Rotational constants A, B, C (GHz): 3.07753, 1.39588, 0.9669
Dipole moment mu (Debye): 3.187
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1131.8324
Zero-point vibrational energy (Hartree): 0.11309
Internal energy at 0 K (Hartree): -458.158195
Internal energy at 298.15 K (Hartree): -458.150399
Enthalpy at 298.15 K (Hartree): -458.149455
Free energy at 298.15 K (Hartree): -458.190354
Heat capacity at 298.15 K (cal/mol K): 29.783
Atomization energy at 0 K (kcal/mol): -1538.893031456
Atomization energy at 298.15 K (kcal/mol): -1547.332399997
Atomization enthalpy at 298.15 K (kcal/mol): -1555.629323995
Atomization free energy at 298.15 K (kcal/mol): -1435.723021748