Molecule SMILES: CCC1CCN=C(C)O1
Rotational constants A, B, C (GHz): 2.45048, 1.27912, 0.88918
Dipole moment mu (Debye): 1.9048
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1377.4197
Zero-point vibrational energy (Hartree): 0.194344
Internal energy at 0 K (Hartree): -404.3885
Internal energy at 298.15 K (Hartree): -404.378935
Enthalpy at 298.15 K (Hartree): -404.377991
Free energy at 298.15 K (Hartree): -404.422987
Heat capacity at 298.15 K (cal/mol K): 35.513
Atomization energy at 0 K (kcal/mol): -2076.4944244631
Atomization energy at 298.15 K (kcal/mol): -2090.0448538091
Atomization enthalpy at 298.15 K (kcal/mol): -2102.492749842
Atomization free energy at 298.15 K (kcal/mol): -1928.515879592