Molecule SMILES: CC1=CC(=N)C(F)=CO1
Rotational constants A, B, C (GHz): 3.2017, 1.33168, 0.94602
Dipole moment mu (Debye): 3.4276
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1163.1982
Zero-point vibrational energy (Hartree): 0.11257
Internal energy at 0 K (Hartree): -461.939827
Internal energy at 298.15 K (Hartree): -461.93207
Enthalpy at 298.15 K (Hartree): -461.931126
Free energy at 298.15 K (Hartree): -461.972149
Heat capacity at 298.15 K (cal/mol K): 29.226
Atomization energy at 0 K (kcal/mol): -1562.740255983
Atomization energy at 298.15 K (kcal/mol): -1571.2047248841
Atomization enthalpy at 298.15 K (kcal/mol): -1579.5016488821
Atomization free energy at 298.15 K (kcal/mol): -1460.032720408