Molecule SMILES: C(C=O)OC(=O)C#N
Rotational constants A, B, C (GHz): 6.41064, 0.93375, 0.81921
Dipole moment mu (Debye): 1.4829
Isotropic polarizability alpha (Bohr^3): 54.07
HOMO energy (Hartree): -0.2888
LUMO energy (Hartree): -0.0848
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1241.8193
Zero-point vibrational energy (Hartree): 0.06903
Internal energy at 0 K (Hartree): -434.563531
Internal energy at 298.15 K (Hartree): -434.555329
Enthalpy at 298.15 K (Hartree): -434.554384
Free energy at 298.15 K (Hartree): -434.598933
Heat capacity at 298.15 K (cal/mol K): 25.836
Atomization energy at 0 K (kcal/mol): -1191.0283972341
Atomization energy at 298.15 K (kcal/mol): -1195.658158636
Atomization enthalpy at 298.15 K (kcal/mol): -1201.583098614
Atomization free energy at 298.15 K (kcal/mol): -1119.093903019