Molecule SMILES: CN1CC11CNCC1=O
Rotational constants A, B, C (GHz): 2.59148, 1.48137, 1.11807
Dipole moment mu (Debye): 3.2386
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1138.8663
Zero-point vibrational energy (Hartree): 0.159896
Internal energy at 0 K (Hartree): -419.186326
Internal energy at 298.15 K (Hartree): -419.177785
Enthalpy at 298.15 K (Hartree): -419.176841
Free energy at 298.15 K (Hartree): -419.219576
Heat capacity at 298.15 K (cal/mol K): 32.167
Atomization energy at 0 K (kcal/mol): -1801.366868467
Atomization energy at 298.15 K (kcal/mol): -1812.893581288
Atomization enthalpy at 298.15 K (kcal/mol): -1823.562489306
Atomization free energy at 298.15 K (kcal/mol): -1672.360430702