Molecule SMILES: C1CC12C=C(CO2)C#N
Rotational constants A, B, C (GHz): 4.65309, 1.01432, 0.89728
Dipole moment mu (Debye): 3.7104
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1266.3194
Zero-point vibrational energy (Hartree): 0.124399
Internal energy at 0 K (Hartree): -400.753478
Internal energy at 298.15 K (Hartree): -400.745579
Enthalpy at 298.15 K (Hartree): -400.744635
Free energy at 298.15 K (Hartree): -400.786407
Heat capacity at 298.15 K (cal/mol K): 29.475
Atomization energy at 0 K (kcal/mol): -1679.040264007
Atomization energy at 298.15 K (kcal/mol): -1688.3048068831
Atomization enthalpy at 298.15 K (kcal/mol): -1697.194726886
Atomization free energy at 298.15 K (kcal/mol): -1570.19694543