Molecule SMILES: CC(=N)OC(C=O)C#N
Rotational constants A, B, C (GHz): 2.72111, 1.07145, 0.84709
Dipole moment mu (Debye): 4.2193
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2931
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1334.0349
Zero-point vibrational energy (Hartree): 0.108856
Internal energy at 0 K (Hartree): -453.955885
Internal energy at 298.15 K (Hartree): -453.9462
Enthalpy at 298.15 K (Hartree): -453.945256
Free energy at 298.15 K (Hartree): -453.991794
Heat capacity at 298.15 K (cal/mol K): 32.483
Atomization energy at 0 K (kcal/mol): -1520.7724540631
Atomization energy at 298.15 K (kcal/mol): -1528.026458103
Atomization enthalpy at 298.15 K (kcal/mol): -1536.323382101
Atomization free energy at 298.15 K (kcal/mol): -1419.920462601