Molecule SMILES: c1cc(nc(c1O)N)F
Rotational constants A, B, C (GHz): 3.19402, 1.36673, 0.95773
Dipole moment mu (Debye): 3.7437
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1109.5683
Zero-point vibrational energy (Hartree): 0.101674
Internal energy at 0 K (Hartree): -478.04122
Internal energy at 298.15 K (Hartree): -478.033653
Enthalpy at 298.15 K (Hartree): -478.032708
Free energy at 298.15 K (Hartree): -478.072944
Heat capacity at 298.15 K (cal/mol K): 29.612
Atomization energy at 0 K (kcal/mol): -1477.761104676
Atomization energy at 298.15 K (kcal/mol): -1485.455620034
Atomization enthalpy at 298.15 K (kcal/mol): -1493.158920518
Atomization free energy at 298.15 K (kcal/mol): -1381.055692686