Molecule SMILES: CC(=N)OCC(=O)C#N
Rotational constants A, B, C (GHz): 4.30011, 0.76994, 0.65836
Dipole moment mu (Debye): 1.5239
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2869
LUMO energy (Hartree): -0.1003
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1598.1149
Zero-point vibrational energy (Hartree): 0.109476
Internal energy at 0 K (Hartree): -453.960626
Internal energy at 298.15 K (Hartree): -453.950994
Enthalpy at 298.15 K (Hartree): -453.95005
Free energy at 298.15 K (Hartree): -453.996713
Heat capacity at 298.15 K (cal/mol K): 32.283
Atomization energy at 0 K (kcal/mol): -1523.747474232
Atomization energy at 298.15 K (kcal/mol): -1531.034736249
Atomization enthalpy at 298.15 K (kcal/mol): -1539.331660247
Atomization free energy at 298.15 K (kcal/mol): -1423.007179372