Molecule SMILES: CCN=C1C(CO1)(C)C
Rotational constants A, B, C (GHz): 2.90527, 0.9696, 0.90101
Dipole moment mu (Debye): 2.0185
Isotropic polarizability alpha (Bohr^3): 86.36
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1476.1035
Zero-point vibrational energy (Hartree): 0.192255
Internal energy at 0 K (Hartree): -404.359197
Internal energy at 298.15 K (Hartree): -404.348772
Enthalpy at 298.15 K (Hartree): -404.347828
Free energy at 298.15 K (Hartree): -404.395415
Heat capacity at 298.15 K (cal/mol K): 37.441
Atomization energy at 0 K (kcal/mol): -2058.106528236
Atomization energy at 298.15 K (kcal/mol): -2071.117299842
Atomization enthalpy at 298.15 K (kcal/mol): -2083.565195875
Atomization free energy at 298.15 K (kcal/mol): -1911.214201444