Molecule SMILES: Cn1c(=O)nc(nn1)F
Rotational constants A, B, C (GHz): 3.43492, 1.46351, 1.03288
Dipole moment mu (Debye): 3.0128
Isotropic polarizability alpha (Bohr^3): 59.99
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.1058
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 1028.0333
Zero-point vibrational energy (Hartree): 0.077074
Internal energy at 0 K (Hartree): -510.094118
Internal energy at 298.15 K (Hartree): -510.086871
Enthalpy at 298.15 K (Hartree): -510.085926
Free energy at 298.15 K (Hartree): -510.126298
Heat capacity at 298.15 K (cal/mol K): 25.812
Atomization energy at 0 K (kcal/mol): -1213.74673307
Atomization energy at 298.15 K (kcal/mol): -1219.863690802
Atomization enthalpy at 298.15 K (kcal/mol): -1226.380999276
Atomization free energy at 298.15 K (kcal/mol): -1130.082213118