Molecule SMILES: c1cnc(nc1O)F
Rotational constants A, B, C (GHz): 3.94616, 1.99133, 1.32347
Dipole moment mu (Debye): 2.5468
Isotropic polarizability alpha (Bohr^3): 54.52
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 808.5883
Zero-point vibrational energy (Hartree): 0.074216
Internal energy at 0 K (Hartree): -438.759329
Internal energy at 298.15 K (Hartree): -438.753602
Enthalpy at 298.15 K (Hartree): -438.752658
Free energy at 298.15 K (Hartree): -438.78931
Heat capacity at 298.15 K (cal/mol K): 21.676
Atomization energy at 0 K (kcal/mol): -1205.062636019
Atomization energy at 298.15 K (kcal/mol): -1211.245482196
Atomization enthalpy at 298.15 K (kcal/mol): -1217.171049683
Atomization free energy at 298.15 K (kcal/mol): -1129.761556019