Molecule SMILES: O=CNCC(C=O)C#N
Rotational constants A, B, C (GHz): 2.08511, 1.20597, 0.90337
Dipole moment mu (Debye): 2.0406
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1274.5377
Zero-point vibrational energy (Hartree): 0.110877
Internal energy at 0 K (Hartree): -453.986352
Internal energy at 298.15 K (Hartree): -453.976901
Enthalpy at 298.15 K (Hartree): -453.975957
Free energy at 298.15 K (Hartree): -454.022059
Heat capacity at 298.15 K (cal/mol K): 31.637
Atomization energy at 0 K (kcal/mol): -1539.8907707661
Atomization energy at 298.15 K (kcal/mol): -1547.291611912
Atomization enthalpy at 298.15 K (kcal/mol): -1555.58853591
Atomization free energy at 298.15 K (kcal/mol): -1438.9120224861