Molecule SMILES: NC(=O)C1CN1CCO
Rotational constants A, B, C (GHz): 3.77525, 0.87011, 0.82427
Dipole moment mu (Debye): 4.3247
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1441.9454
Zero-point vibrational energy (Hartree): 0.158296
Internal energy at 0 K (Hartree): -456.337164
Internal energy at 298.15 K (Hartree): -456.32715
Enthalpy at 298.15 K (Hartree): -456.326206
Free energy at 298.15 K (Hartree): -456.373285
Heat capacity at 298.15 K (cal/mol K): 35.623
Atomization energy at 0 K (kcal/mol): -1759.343218246
Atomization energy at 298.15 K (kcal/mol): -1769.944982801
Atomization enthalpy at 298.15 K (kcal/mol): -1780.613890819
Atomization free energy at 298.15 K (kcal/mol): -1631.882335148