Molecule SMILES: COC(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.19029, 2.02437, 1.28751
Dipole moment mu (Debye): 5.3554
Isotropic polarizability alpha (Bohr^3): 58.89
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 957.8899
Zero-point vibrational energy (Hartree): 0.105562
Internal energy at 0 K (Hartree): -415.883087
Internal energy at 298.15 K (Hartree): -415.874287
Enthalpy at 298.15 K (Hartree): -415.873343
Free energy at 298.15 K (Hartree): -415.917103
Heat capacity at 298.15 K (cal/mol K): 30.018
Atomization energy at 0 K (kcal/mol): -1378.939104829
Atomization energy at 298.15 K (kcal/mol): -1385.859274081
Atomization enthalpy at 298.15 K (kcal/mol): -1393.563829583
Atomization free energy at 298.15 K (kcal/mol): -1286.0263572351