Molecule SMILES: c1cncc(c1CO)F
Rotational constants A, B, C (GHz): 2.54639, 1.48811, 0.94473
Dipole moment mu (Debye): 3.1048
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1148.1061
Zero-point vibrational energy (Hartree): 0.113149
Internal energy at 0 K (Hartree): -461.959463
Internal energy at 298.15 K (Hartree): -461.951653
Enthalpy at 298.15 K (Hartree): -461.950708
Free energy at 298.15 K (Hartree): -461.992433
Heat capacity at 298.15 K (cal/mol K): 28.578
Atomization energy at 0 K (kcal/mol): -1575.0620227071
Atomization energy at 298.15 K (kcal/mol): -1583.4932336311
Atomization enthalpy at 298.15 K (kcal/mol): -1591.7895301201
Atomization free energy at 298.15 K (kcal/mol): -1472.7611129641