Molecule SMILES: C1CC12CN=CO2
Rotational constants A, B, C (GHz): 6.10433, 2.45847, 2.06811
Dipole moment mu (Debye): 1.7383
Isotropic polarizability alpha (Bohr^3): 57.52
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 643.9615
Zero-point vibrational energy (Hartree): 0.114788
Internal energy at 0 K (Hartree): -324.573338
Internal energy at 298.15 K (Hartree): -324.567462
Enthalpy at 298.15 K (Hartree): -324.566518
Free energy at 298.15 K (Hartree): -324.603184
Heat capacity at 298.15 K (cal/mol K): 22.122
Atomization energy at 0 K (kcal/mol): -1373.696894643
Atomization energy at 298.15 K (kcal/mol): -1382.45252772
Atomization enthalpy at 298.15 K (kcal/mol): -1390.157710731
Atomization free energy at 298.15 K (kcal/mol): -1281.173202629