Molecule SMILES: CC1CCN=C(C)OC1
Rotational constants A, B, C (GHz): 2.98577, 1.20672, 0.92558
Dipole moment mu (Debye): 1.8342
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1338.5556
Zero-point vibrational energy (Hartree): 0.194545
Internal energy at 0 K (Hartree): -404.373334
Internal energy at 298.15 K (Hartree): -404.363952
Enthalpy at 298.15 K (Hartree): -404.363008
Free energy at 298.15 K (Hartree): -404.407351
Heat capacity at 298.15 K (cal/mol K): 35.429
Atomization energy at 0 K (kcal/mol): -2066.977622969
Atomization energy at 298.15 K (kcal/mol): -2080.642886462
Atomization enthalpy at 298.15 K (kcal/mol): -2093.090782495
Atomization free energy at 298.15 K (kcal/mol): -1918.704148868