Molecule SMILES: c1c(cncc1F)O
Rotational constants A, B, C (GHz): 3.88094, 1.82031, 1.23911
Dipole moment mu (Debye): 2.8841
Isotropic polarizability alpha (Bohr^3): 59.55
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 863.545
Zero-point vibrational energy (Hartree): 0.084869
Internal energy at 0 K (Hartree): -422.678225
Internal energy at 298.15 K (Hartree): -422.672105
Enthalpy at 298.15 K (Hartree): -422.671161
Free energy at 298.15 K (Hartree): -422.708427
Heat capacity at 298.15 K (cal/mol K): 23.601
Atomization energy at 0 K (kcal/mol): -1302.773317427
Atomization energy at 298.15 K (kcal/mol): -1309.59873282
Atomization enthalpy at 298.15 K (kcal/mol): -1316.117296312
Atomization free energy at 298.15 K (kcal/mol): -1221.233542949