Molecule SMILES: OC1CCCCOC1=N
Rotational constants A, B, C (GHz): 2.35181, 1.57823, 1.02215
Dipole moment mu (Debye): 3.6603
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1178.2321
Zero-point vibrational energy (Hartree): 0.17279
Internal energy at 0 K (Hartree): -440.299635
Internal energy at 298.15 K (Hartree): -440.291164
Enthalpy at 298.15 K (Hartree): -440.29022
Free energy at 298.15 K (Hartree): -440.332782
Heat capacity at 298.15 K (cal/mol K): 32.784
Atomization energy at 0 K (kcal/mol): -1884.3976043291
Atomization energy at 298.15 K (kcal/mol): -1896.856795524
Atomization enthalpy at 298.15 K (kcal/mol): -1908.118699547
Atomization free energy at 298.15 K (kcal/mol): -1748.693135498