Molecule SMILES: Cc1nc(cc(n1)F)O
Rotational constants A, B, C (GHz): 1.98792, 1.82633, 0.95748
Dipole moment mu (Debye): 1.944
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1129.0894
Zero-point vibrational energy (Hartree): 0.101099
Internal energy at 0 K (Hartree): -478.056667
Internal energy at 298.15 K (Hartree): -478.048991
Enthalpy at 298.15 K (Hartree): -478.048047
Free energy at 298.15 K (Hartree): -478.090247
Heat capacity at 298.15 K (cal/mol K): 28.031
Atomization energy at 0 K (kcal/mol): -1487.4542361991
Atomization energy at 298.15 K (kcal/mol): -1495.0803530761
Atomization enthalpy at 298.15 K (kcal/mol): -1502.784281069
Atomization free energy at 298.15 K (kcal/mol): -1391.913480913