Molecule SMILES: COc1c(cncn1)F
Rotational constants A, B, C (GHz): 2.59412, 1.64254, 1.01215
Dipole moment mu (Debye): 1.7008
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1085.1795
Zero-point vibrational energy (Hartree): 0.10173
Internal energy at 0 K (Hartree): -478.016719
Internal energy at 298.15 K (Hartree): -478.009233
Enthalpy at 298.15 K (Hartree): -478.008289
Free energy at 298.15 K (Hartree): -478.049034
Heat capacity at 298.15 K (cal/mol K): 27.073
Atomization energy at 0 K (kcal/mol): -1462.3865066671
Atomization energy at 298.15 K (kcal/mol): -1470.1318502541
Atomization enthalpy at 298.15 K (kcal/mol): -1477.835778247
Atomization free energy at 298.15 K (kcal/mol): -1366.051952496