Molecule SMILES: CN1CC(CO)NC1=O
Rotational constants A, B, C (GHz): 3.00485, 1.17143, 0.94872
Dipole moment mu (Debye): 4.4809
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1268.9216
Zero-point vibrational energy (Hartree): 0.160522
Internal energy at 0 K (Hartree): -456.390201
Internal energy at 298.15 K (Hartree): -456.38098
Enthalpy at 298.15 K (Hartree): -456.380036
Free energy at 298.15 K (Hartree): -456.424375
Heat capacity at 298.15 K (cal/mol K): 33.374
Atomization energy at 0 K (kcal/mol): -1792.624413079
Atomization energy at 298.15 K (kcal/mol): -1803.7237922711
Atomization enthalpy at 298.15 K (kcal/mol): -1814.392700289
Atomization free energy at 298.15 K (kcal/mol): -1663.941769958