Molecule SMILES: OC(CCNC=O)C#N
Rotational constants A, B, C (GHz): 3.2955, 0.73472, 0.64129
Dipole moment mu (Debye): 5.3705
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1667.9153
Zero-point vibrational energy (Hartree): 0.134788
Internal energy at 0 K (Hartree): -455.174582
Internal energy at 298.15 K (Hartree): -455.164574
Enthalpy at 298.15 K (Hartree): -455.16363
Free energy at 298.15 K (Hartree): -455.211094
Heat capacity at 298.15 K (cal/mol K): 34.198
Atomization energy at 0 K (kcal/mol): -1657.664169922
Atomization energy at 298.15 K (kcal/mol): -1666.492594043
Atomization enthalpy at 298.15 K (kcal/mol): -1675.975510051
Atomization free energy at 298.15 K (kcal/mol): -1543.8196046151