Molecule SMILES: FC1=CC=COC1=N
Rotational constants A, B, C (GHz): 3.32077, 2.36446, 1.38109
Dipole moment mu (Debye): 3.8306
Isotropic polarizability alpha (Bohr^3): 62.24
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 799.7288
Zero-point vibrational energy (Hartree): 0.084458
Internal energy at 0 K (Hartree): -422.64868
Internal energy at 298.15 K (Hartree): -422.642516
Enthalpy at 298.15 K (Hartree): -422.641571
Free energy at 298.15 K (Hartree): -422.679067
Heat capacity at 298.15 K (cal/mol K): 23.483
Atomization energy at 0 K (kcal/mol): -1284.2335640221
Atomization energy at 298.15 K (kcal/mol): -1291.0313690191
Atomization enthalpy at 298.15 K (kcal/mol): -1297.549305002
Atomization free energy at 298.15 K (kcal/mol): -1202.809878709