Molecule SMILES: FC1=NC=COC1=N
Rotational constants A, B, C (GHz): 3.35713, 2.47972, 1.42624
Dipole moment mu (Debye): 3.6347
Isotropic polarizability alpha (Bohr^3): 57.71
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 766.8055
Zero-point vibrational energy (Hartree): 0.072786
Internal energy at 0 K (Hartree): -438.701415
Internal energy at 298.15 K (Hartree): -438.695408
Enthalpy at 298.15 K (Hartree): -438.694464
Free energy at 298.15 K (Hartree): -438.731784
Heat capacity at 298.15 K (cal/mol K): 22.391
Atomization energy at 0 K (kcal/mol): -1168.721079793
Atomization energy at 298.15 K (kcal/mol): -1174.72822345
Atomization enthalpy at 298.15 K (kcal/mol): -1180.653790937
Atomization free energy at 298.15 K (kcal/mol): -1093.663473285