Molecule SMILES: CC1NCC2(CN2)C1=O
Rotational constants A, B, C (GHz): 2.65175, 1.50691, 1.16332
Dipole moment mu (Debye): 3.5184
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1112.0081
Zero-point vibrational energy (Hartree): 0.160576
Internal energy at 0 K (Hartree): -419.195047
Internal energy at 298.15 K (Hartree): -419.186541
Enthalpy at 298.15 K (Hartree): -419.185597
Free energy at 298.15 K (Hartree): -419.228372
Heat capacity at 298.15 K (cal/mol K): 32.211
Atomization energy at 0 K (kcal/mol): -1806.839374456
Atomization energy at 298.15 K (kcal/mol): -1818.388050092
Atomization enthalpy at 298.15 K (kcal/mol): -1829.05695811
Atomization free energy at 298.15 K (kcal/mol): -1677.879999866