Molecule SMILES: C1CC2(CO1)CN=CO2
Rotational constants A, B, C (GHz): 3.86197, 1.25776, 1.22409
Dipole moment mu (Debye): 1.0627
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1069.0091
Zero-point vibrational energy (Hartree): 0.149865
Internal energy at 0 K (Hartree): -439.103732
Internal energy at 298.15 K (Hartree): -439.096165
Enthalpy at 298.15 K (Hartree): -439.095221
Free energy at 298.15 K (Hartree): -439.136654
Heat capacity at 298.15 K (cal/mol K): 28.356
Atomization energy at 0 K (kcal/mol): -1761.8093286161
Atomization energy at 298.15 K (kcal/mol): -1773.058682459
Atomization enthalpy at 298.15 K (kcal/mol): -1783.134594472
Atomization free energy at 298.15 K (kcal/mol): -1639.3346320321