Molecule SMILES: c1c(=NO)cn[nH]c1F
Rotational constants A, B, C (GHz): 3.93629, 1.11539, 0.86912
Dipole moment mu (Debye): 1.5935
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1557
Electronic spatial extent r2 (Bohr^2): 1188.8522
Zero-point vibrational energy (Hartree): 0.089171
Internal energy at 0 K (Hartree): -493.984916
Internal energy at 298.15 K (Hartree): -493.977273
Enthalpy at 298.15 K (Hartree): -493.976329
Free energy at 298.15 K (Hartree): -494.017154
Heat capacity at 298.15 K (cal/mol K): 28.492
Atomization energy at 0 K (kcal/mol): -1293.825666596
Atomization energy at 298.15 K (kcal/mol): -1300.5833110171
Atomization enthalpy at 298.15 K (kcal/mol): -1307.6942430051
Atomization free energy at 298.15 K (kcal/mol): -1203.8201681991