Molecule SMILES: c1cncc(c1F)O
Rotational constants A, B, C (GHz): 3.43195, 2.26138, 1.36316
Dipole moment mu (Debye): 2.1644
Isotropic polarizability alpha (Bohr^3): 59.06
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 803.1687
Zero-point vibrational energy (Hartree): 0.085149
Internal energy at 0 K (Hartree): -422.679561
Internal energy at 298.15 K (Hartree): -422.673468
Enthalpy at 298.15 K (Hartree): -422.672524
Free energy at 298.15 K (Hartree): -422.709693
Heat capacity at 298.15 K (cal/mol K): 23.425
Atomization energy at 0 K (kcal/mol): -1303.611669451
Atomization energy at 298.15 K (kcal/mol): -1310.4540275871
Atomization enthalpy at 298.15 K (kcal/mol): -1316.972591079
Atomization free energy at 298.15 K (kcal/mol): -1222.0279693431