Molecule SMILES: Cc1c(cnc(n1)O)F
Rotational constants A, B, C (GHz): 3.13627, 1.40269, 0.97503
Dipole moment mu (Debye): 1.2577
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1108.5728
Zero-point vibrational energy (Hartree): 0.101008
Internal energy at 0 K (Hartree): -478.041197
Internal energy at 298.15 K (Hartree): -478.033504
Enthalpy at 298.15 K (Hartree): -478.03256
Free energy at 298.15 K (Hartree): -478.074207
Heat capacity at 298.15 K (cal/mol K): 28.16
Atomization energy at 0 K (kcal/mol): -1477.746671969
Atomization energy at 298.15 K (kcal/mol): -1485.362121193
Atomization enthalpy at 298.15 K (kcal/mol): -1493.066049186
Atomization free energy at 298.15 K (kcal/mol): -1381.848236553