Molecule SMILES: c1cc(ncc1F)O
Rotational constants A, B, C (GHz): 5.81585, 1.51347, 1.20095
Dipole moment mu (Debye): 0.5959
Isotropic polarizability alpha (Bohr^3): 59.45
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 885.016
Zero-point vibrational energy (Hartree): 0.085318
Internal energy at 0 K (Hartree): -422.691216
Internal energy at 298.15 K (Hartree): -422.685236
Enthalpy at 298.15 K (Hartree): -422.684292
Free energy at 298.15 K (Hartree): -422.721305
Heat capacity at 298.15 K (cal/mol K): 23.195
Atomization energy at 0 K (kcal/mol): -1310.925286846
Atomization energy at 298.15 K (kcal/mol): -1317.838553499
Atomization enthalpy at 298.15 K (kcal/mol): -1324.357116991
Atomization free energy at 298.15 K (kcal/mol): -1229.314603851