Molecule SMILES: C1CC12CN=C(O2)C#N
Rotational constants A, B, C (GHz): 4.37053, 1.105, 0.95535
Dipole moment mu (Debye): 5.096
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1194.6543
Zero-point vibrational energy (Hartree): 0.113022
Internal energy at 0 K (Hartree): -416.811471
Internal energy at 298.15 K (Hartree): -416.803829
Enthalpy at 298.15 K (Hartree): -416.802884
Free energy at 298.15 K (Hartree): -416.844251
Heat capacity at 298.15 K (cal/mol K): 28.292
Atomization energy at 0 K (kcal/mol): -1566.8272221
Atomization energy at 298.15 K (kcal/mol): -1575.363854536
Atomization enthalpy at 298.15 K (kcal/mol): -1583.660151025
Atomization free energy at 298.15 K (kcal/mol): -1464.267778649