Molecule SMILES: CN=C(C=O)OCC#N
Rotational constants A, B, C (GHz): 4.00014, 0.80293, 0.67428
Dipole moment mu (Debye): 2.72
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0908
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1557.5373
Zero-point vibrational energy (Hartree): 0.109399
Internal energy at 0 K (Hartree): -453.949573
Internal energy at 298.15 K (Hartree): -453.939869
Enthalpy at 298.15 K (Hartree): -453.938924
Free energy at 298.15 K (Hartree): -453.985609
Heat capacity at 298.15 K (cal/mol K): 32.164
Atomization energy at 0 K (kcal/mol): -1516.811617255
Atomization energy at 298.15 K (kcal/mol): -1524.053698624
Atomization enthalpy at 298.15 K (kcal/mol): -1532.349995113
Atomization free energy at 298.15 K (kcal/mol): -1416.039319436