Molecule SMILES: c1c(cnc(c1F)N)O
Rotational constants A, B, C (GHz): 3.1374, 1.35512, 0.94716
Dipole moment mu (Debye): 2.1434
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 1128.321
Zero-point vibrational energy (Hartree): 0.101539
Internal energy at 0 K (Hartree): -478.028852
Internal energy at 298.15 K (Hartree): -478.021218
Enthalpy at 298.15 K (Hartree): -478.020273
Free energy at 298.15 K (Hartree): -478.06066
Heat capacity at 298.15 K (cal/mol K): 29.651
Atomization energy at 0 K (kcal/mol): -1470.000073364
Atomization energy at 298.15 K (kcal/mol): -1477.652545619
Atomization enthalpy at 298.15 K (kcal/mol): -1485.355846103
Atomization free energy at 298.15 K (kcal/mol): -1373.34737213