Molecule SMILES: OC(C=O)C1NC1C#N
Rotational constants A, B, C (GHz): 3.41241, 1.09733, 0.93615
Dipole moment mu (Debye): 6.2641
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1208.5948
Zero-point vibrational energy (Hartree): 0.111014
Internal energy at 0 K (Hartree): -453.922559
Internal energy at 298.15 K (Hartree): -453.913767
Enthalpy at 298.15 K (Hartree): -453.912823
Free energy at 298.15 K (Hartree): -453.956837
Heat capacity at 298.15 K (cal/mol K): 31.005
Atomization energy at 0 K (kcal/mol): -1499.860089129
Atomization energy at 298.15 K (kcal/mol): -1507.674458706
Atomization enthalpy at 298.15 K (kcal/mol): -1515.971382704
Atomization free energy at 298.15 K (kcal/mol): -1397.984630488