Molecule SMILES: Cc1c(nc(cn1)O)F
Rotational constants A, B, C (GHz): 3.13666, 1.4156, 0.98131
Dipole moment mu (Debye): 0.4819
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1111.3108
Zero-point vibrational energy (Hartree): 0.100823
Internal energy at 0 K (Hartree): -478.041205
Internal energy at 298.15 K (Hartree): -478.033557
Enthalpy at 298.15 K (Hartree): -478.032613
Free energy at 298.15 K (Hartree): -478.073758
Heat capacity at 298.15 K (cal/mol K): 28.281
Atomization energy at 0 K (kcal/mol): -1477.751692041
Atomization energy at 298.15 K (kcal/mol): -1485.39537917
Atomization enthalpy at 298.15 K (kcal/mol): -1493.0993071631
Atomization free energy at 298.15 K (kcal/mol): -1381.566485012