Molecule SMILES: CCC1CCN=COC1
Rotational constants A, B, C (GHz): 3.06026, 1.09142, 0.85798
Dipole moment mu (Debye): 2.433
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1400.9871
Zero-point vibrational energy (Hartree): 0.195537
Internal energy at 0 K (Hartree): -404.360675
Internal energy at 298.15 K (Hartree): -404.35142
Enthalpy at 298.15 K (Hartree): -404.350476
Free energy at 298.15 K (Hartree): -404.395304
Heat capacity at 298.15 K (cal/mol K): 34.378
Atomization energy at 0 K (kcal/mol): -2059.0339865381
Atomization energy at 298.15 K (kcal/mol): -2072.7789436741
Atomization enthalpy at 298.15 K (kcal/mol): -2085.226839707
Atomization free energy at 298.15 K (kcal/mol): -1911.1445479451