Molecule SMILES: CC1N2CC2(C#N)C1=O
Rotational constants A, B, C (GHz): 3.16136, 1.34091, 1.05298
Dipole moment mu (Debye): 5.1323
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1115.0385
Zero-point vibrational energy (Hartree): 0.111737
Internal energy at 0 K (Hartree): -416.789946
Internal energy at 298.15 K (Hartree): -416.781774
Enthalpy at 298.15 K (Hartree): -416.780829
Free energy at 298.15 K (Hartree): -416.822794
Heat capacity at 298.15 K (cal/mol K): 29.837
Atomization energy at 0 K (kcal/mol): -1553.320090875
Atomization energy at 298.15 K (kcal/mol): -1561.524143541
Atomization enthalpy at 298.15 K (kcal/mol): -1569.82044003
Atomization free energy at 298.15 K (kcal/mol): -1450.803318036