Molecule SMILES: CN1CC(C#N)C(=O)C1
Rotational constants A, B, C (GHz): 2.03117, 1.69439, 1.1908
Dipole moment mu (Debye): 4.1259
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1082.0806
Zero-point vibrational energy (Hartree): 0.136053
Internal energy at 0 K (Hartree): -418.027889
Internal energy at 298.15 K (Hartree): -418.019342
Enthalpy at 298.15 K (Hartree): -418.018398
Free energy at 298.15 K (Hartree): -418.061625
Heat capacity at 298.15 K (cal/mol K): 31.12
Atomization energy at 0 K (kcal/mol): -1702.288844948
Atomization energy at 298.15 K (kcal/mol): -1712.034687227
Atomization enthalpy at 298.15 K (kcal/mol): -1721.517603235
Atomization free energy at 298.15 K (kcal/mol): -1586.958338329