Molecule SMILES: CC1=C(F)C(=N)C=CO1
Rotational constants A, B, C (GHz): 2.33732, 1.84204, 1.03681
Dipole moment mu (Debye): 3.8255
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1079.141
Zero-point vibrational energy (Hartree): 0.112449
Internal energy at 0 K (Hartree): -461.937344
Internal energy at 298.15 K (Hartree): -461.929518
Enthalpy at 298.15 K (Hartree): -461.928574
Free energy at 298.15 K (Hartree): -461.969765
Heat capacity at 298.15 K (cal/mol K): 29.273
Atomization energy at 0 K (kcal/mol): -1561.182151136
Atomization energy at 298.15 K (kcal/mol): -1569.603321916
Atomization enthalpy at 298.15 K (kcal/mol): -1577.9002459141
Atomization free energy at 298.15 K (kcal/mol): -1458.536738952