Molecule SMILES: CN1CC(C2CN2)C1=O
Rotational constants A, B, C (GHz): 3.6225, 1.01854, 0.84444
Dipole moment mu (Debye): 3.089
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1381.2655
Zero-point vibrational energy (Hartree): 0.159807
Internal energy at 0 K (Hartree): -419.19851
Internal energy at 298.15 K (Hartree): -419.189391
Enthalpy at 298.15 K (Hartree): -419.188447
Free energy at 298.15 K (Hartree): -419.233283
Heat capacity at 298.15 K (cal/mol K): 32.304
Atomization energy at 0 K (kcal/mol): -1809.012438123
Atomization energy at 298.15 K (kcal/mol): -1820.1764507421
Atomization enthalpy at 298.15 K (kcal/mol): -1830.84535876
Atomization free energy at 298.15 K (kcal/mol): -1680.961696565