Molecule SMILES: OC1CN(CC#N)C1=O
Rotational constants A, B, C (GHz): 2.85192, 1.07242, 0.92942
Dipole moment mu (Debye): 3.7301
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1254.7989
Zero-point vibrational energy (Hartree): 0.111918
Internal energy at 0 K (Hartree): -453.961982
Internal energy at 298.15 K (Hartree): -453.953018
Enthalpy at 298.15 K (Hartree): -453.952074
Free energy at 298.15 K (Hartree): -453.997013
Heat capacity at 298.15 K (cal/mol K): 30.591
Atomization energy at 0 K (kcal/mol): -1524.598376436
Atomization energy at 298.15 K (kcal/mol): -1532.304814465
Atomization enthalpy at 298.15 K (kcal/mol): -1540.601738463
Atomization free energy at 298.15 K (kcal/mol): -1423.195432072