Molecule SMILES: CCN=COC1CC1C
Rotational constants A, B, C (GHz): 4.22878, 0.68385, 0.63029
Dipole moment mu (Debye): 2.6242
Isotropic polarizability alpha (Bohr^3): 87.7
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1875.3198
Zero-point vibrational energy (Hartree): 0.19189
Internal energy at 0 K (Hartree): -404.331681
Internal energy at 298.15 K (Hartree): -404.321255
Enthalpy at 298.15 K (Hartree): -404.32031
Free energy at 298.15 K (Hartree): -404.368273
Heat capacity at 298.15 K (cal/mol K): 37.394
Atomization energy at 0 K (kcal/mol): -2040.839990592
Atomization energy at 298.15 K (kcal/mol): -2053.850134689
Atomization enthalpy at 298.15 K (kcal/mol): -2066.297403213
Atomization free energy at 298.15 K (kcal/mol): -1894.182352166