Molecule SMILES: NCC(O)(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.34647, 1.36475, 1.05574
Dipole moment mu (Debye): 5.3712
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1183.4474
Zero-point vibrational energy (Hartree): 0.148119
Internal energy at 0 K (Hartree): -435.238289
Internal energy at 298.15 K (Hartree): -435.229008
Enthalpy at 298.15 K (Hartree): -435.228064
Free energy at 298.15 K (Hartree): -435.272375
Heat capacity at 298.15 K (cal/mol K): 34.27
Atomization energy at 0 K (kcal/mol): -1685.36994729
Atomization energy at 298.15 K (kcal/mol): -1695.543123198
Atomization enthalpy at 298.15 K (kcal/mol): -1705.619035211
Atomization free energy at 298.15 K (kcal/mol): -1563.265481016