Molecule SMILES: CC1(N)C2CC1(O2)C#N
Rotational constants A, B, C (GHz): 2.33639, 1.55099, 1.36764
Dipole moment mu (Debye): 5.3011
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1032.9603
Zero-point vibrational energy (Hartree): 0.135291
Internal energy at 0 K (Hartree): -417.9434
Internal energy at 298.15 K (Hartree): -417.935045
Enthalpy at 298.15 K (Hartree): -417.934101
Free energy at 298.15 K (Hartree): -417.975956
Heat capacity at 298.15 K (cal/mol K): 32.413
Atomization energy at 0 K (kcal/mol): -1649.271237047
Atomization energy at 298.15 K (kcal/mol): -1659.1375610541
Atomization enthalpy at 298.15 K (kcal/mol): -1668.620477062
Atomization free energy at 298.15 K (kcal/mol): -1533.200269808