Molecule SMILES: OC1CNCC(=O)NC1
Rotational constants A, B, C (GHz): 3.02681, 1.20746, 0.92279
Dipole moment mu (Debye): 3.575
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1243.486
Zero-point vibrational energy (Hartree): 0.161593
Internal energy at 0 K (Hartree): -456.366262
Internal energy at 298.15 K (Hartree): -456.357582
Enthalpy at 298.15 K (Hartree): -456.356638
Free energy at 298.15 K (Hartree): -456.399671
Heat capacity at 298.15 K (cal/mol K): 33.131
Atomization energy at 0 K (kcal/mol): -1777.6024751281
Atomization energy at 298.15 K (kcal/mol): -1789.041336689
Atomization enthalpy at 298.15 K (kcal/mol): -1799.710244707
Atomization free energy at 298.15 K (kcal/mol): -1648.4397876221