Molecule SMILES: NC1C(O)CNC1C#N
Rotational constants A, B, C (GHz): 2.0676, 1.62812, 1.28407
Dipole moment mu (Debye): 5.0418
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1063.4765
Zero-point vibrational energy (Hartree): 0.150194
Internal energy at 0 K (Hartree): -435.264199
Internal energy at 298.15 K (Hartree): -435.25548
Enthalpy at 298.15 K (Hartree): -435.254536
Free energy at 298.15 K (Hartree): -435.298187
Heat capacity at 298.15 K (cal/mol K): 32.583
Atomization energy at 0 K (kcal/mol): -1701.62870548
Atomization energy at 298.15 K (kcal/mol): -1712.154541446
Atomization enthalpy at 298.15 K (kcal/mol): -1722.230453459
Atomization free energy at 298.15 K (kcal/mol): -1579.462743324