Molecule SMILES: O=C(C#N)C1CC(=O)N1
Rotational constants A, B, C (GHz): 4.19658, 0.98033, 0.87023
Dipole moment mu (Debye): 2.2113
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.1044
HOMO-LUMO gap (Hartree): 0.1723
Electronic spatial extent r2 (Bohr^2): 1243.1428
Zero-point vibrational energy (Hartree): 0.088103
Internal energy at 0 K (Hartree): -452.777107
Internal energy at 298.15 K (Hartree): -452.768805
Enthalpy at 298.15 K (Hartree): -452.767861
Free energy at 298.15 K (Hartree): -452.811285
Heat capacity at 298.15 K (cal/mol K): 28.694
Atomization energy at 0 K (kcal/mol): -1408.9302699751
Atomization energy at 298.15 K (kcal/mol): -1415.2750134741
Atomization enthalpy at 298.15 K (kcal/mol): -1422.385945462
Atomization free energy at 298.15 K (kcal/mol): -1320.3630222061