Molecule SMILES: C1C(CN1)(C#N)OC=O
Rotational constants A, B, C (GHz): 2.19521, 1.40901, 1.00745
Dipole moment mu (Debye): 4.4069
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1164.5218
Zero-point vibrational energy (Hartree): 0.111569
Internal energy at 0 K (Hartree): -453.93693
Internal energy at 298.15 K (Hartree): -453.928339
Enthalpy at 298.15 K (Hartree): -453.927395
Free energy at 298.15 K (Hartree): -453.970941
Heat capacity at 298.15 K (cal/mol K): 29.978
Atomization energy at 0 K (kcal/mol): -1508.8780209681
Atomization energy at 298.15 K (kcal/mol): -1516.8185198541
Atomization enthalpy at 298.15 K (kcal/mol): -1525.115443852
Atomization free energy at 298.15 K (kcal/mol): -1406.835017424