Molecule SMILES: c1cnc(c(c1O)F)N
Rotational constants A, B, C (GHz): 2.37604, 1.85811, 1.04348
Dipole moment mu (Debye): 1.8193
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1043.2393
Zero-point vibrational energy (Hartree): 0.102229
Internal energy at 0 K (Hartree): -478.035045
Internal energy at 298.15 K (Hartree): -478.027584
Enthalpy at 298.15 K (Hartree): -478.026639
Free energy at 298.15 K (Hartree): -478.066649
Heat capacity at 298.15 K (cal/mol K): 29.205
Atomization energy at 0 K (kcal/mol): -1473.8862366011
Atomization energy at 298.15 K (kcal/mol): -1481.647267913
Atomization enthalpy at 298.15 K (kcal/mol): -1489.350568397
Atomization free energy at 298.15 K (kcal/mol): -1377.105523531