Molecule SMILES: CC1NCC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.09959, 1.80571, 1.25331
Dipole moment mu (Debye): 3.3067
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1070.6781
Zero-point vibrational energy (Hartree): 0.160268
Internal energy at 0 K (Hartree): -419.194465
Internal energy at 298.15 K (Hartree): -419.185984
Enthalpy at 298.15 K (Hartree): -419.18504
Free energy at 298.15 K (Hartree): -419.227597
Heat capacity at 298.15 K (cal/mol K): 32.35
Atomization energy at 0 K (kcal/mol): -1806.474164218
Atomization energy at 298.15 K (kcal/mol): -1818.0385275791
Atomization enthalpy at 298.15 K (kcal/mol): -1828.707435597
Atomization free energy at 298.15 K (kcal/mol): -1677.393680391