Molecule SMILES: CC(C#N)C(N)=O
Rotational constants A, B, C (GHz): 3.98767, 2.30141, 1.53883
Dipole moment mu (Debye): 0.7632
Isotropic polarizability alpha (Bohr^3): 54.66
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 756.8913
Zero-point vibrational energy (Hartree): 0.101264
Internal energy at 0 K (Hartree): -340.690205
Internal energy at 298.15 K (Hartree): -340.682538
Enthalpy at 298.15 K (Hartree): -340.681594
Free energy at 298.15 K (Hartree): -340.722425
Heat capacity at 298.15 K (cal/mol K): 26.68
Atomization energy at 0 K (kcal/mol): -1298.427817602
Atomization energy at 298.15 K (kcal/mol): -1305.1704018071
Atomization enthalpy at 298.15 K (kcal/mol): -1312.282588813
Atomization free energy at 298.15 K (kcal/mol): -1213.771205921