Molecule SMILES: CNCC(=O)C(=O)C#N
Rotational constants A, B, C (GHz): 3.65405, 0.89143, 0.7697
Dipole moment mu (Debye): 3.0069
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.1361
HOMO-LUMO gap (Hartree): 0.1053
Electronic spatial extent r2 (Bohr^2): 1438.4714
Zero-point vibrational energy (Hartree): 0.109775
Internal energy at 0 K (Hartree): -453.950623
Internal energy at 298.15 K (Hartree): -453.940813
Enthalpy at 298.15 K (Hartree): -453.939869
Free energy at 298.15 K (Hartree): -453.986849
Heat capacity at 298.15 K (cal/mol K): 32.667
Atomization energy at 0 K (kcal/mol): -1517.4705017051
Atomization energy at 298.15 K (kcal/mol): -1524.64606712
Atomization enthalpy at 298.15 K (kcal/mol): -1532.942991118
Atomization free energy at 298.15 K (kcal/mol): -1416.817430596