Molecule SMILES: OCCC(OC=O)C#N
Rotational constants A, B, C (GHz): 1.85187, 1.0226, 0.68492
Dipole moment mu (Debye): 2.8715
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2901
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1550.6843
Zero-point vibrational energy (Hartree): 0.12157
Internal energy at 0 K (Hartree): -475.039488
Internal energy at 298.15 K (Hartree): -475.029515
Enthalpy at 298.15 K (Hartree): -475.028571
Free energy at 298.15 K (Hartree): -475.076068
Heat capacity at 298.15 K (cal/mol K): 33.232
Atomization energy at 0 K (kcal/mol): -1585.1624075711
Atomization energy at 298.15 K (kcal/mol): -1593.124241763
Atomization enthalpy at 298.15 K (kcal/mol): -1602.0141617661
Atomization free energy at 298.15 K (kcal/mol): -1478.098077009