Molecule SMILES: C1CC2(C1)CN=CO2
Rotational constants A, B, C (GHz): 4.80045, 1.65863, 1.54685
Dipole moment mu (Debye): 1.918
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 870.7674
Zero-point vibrational energy (Hartree): 0.144082
Internal energy at 0 K (Hartree): -363.870926
Internal energy at 298.15 K (Hartree): -363.864109
Enthalpy at 298.15 K (Hartree): -363.863165
Free energy at 298.15 K (Hartree): -363.90235
Heat capacity at 298.15 K (cal/mol K): 25.989
Atomization energy at 0 K (kcal/mol): -1656.2453720731
Atomization energy at 298.15 K (kcal/mol): -1667.076804922
Atomization enthalpy at 298.15 K (kcal/mol): -1676.560348439
Atomization free energy at 298.15 K (kcal/mol): -1542.2138090841