Molecule SMILES: COC(C#N)C(=O)OC
Rotational constants A, B, C (GHz): 2.62319, 1.14205, 0.86221
Dipole moment mu (Debye): 3.0093
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2921
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1340.6513
Zero-point vibrational energy (Hartree): 0.121115
Internal energy at 0 K (Hartree): -475.039666
Internal energy at 298.15 K (Hartree): -475.029514
Enthalpy at 298.15 K (Hartree): -475.028569
Free energy at 298.15 K (Hartree): -475.076182
Heat capacity at 298.15 K (cal/mol K): 33.384
Atomization energy at 0 K (kcal/mol): -1585.2741041731
Atomization energy at 298.15 K (kcal/mol): -1593.123614254
Atomization enthalpy at 298.15 K (kcal/mol): -1602.012906748
Atomization free energy at 298.15 K (kcal/mol): -1478.1696130351