Molecule SMILES: OC(COC=O)C#N
Rotational constants A, B, C (GHz): 6.50143, 0.98175, 0.89423
Dipole moment mu (Debye): 1.832
Isotropic polarizability alpha (Bohr^3): 56.57
HOMO energy (Hartree): -0.2937
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1181.7705
Zero-point vibrational energy (Hartree): 0.093528
Internal energy at 0 K (Hartree): -435.754024
Internal energy at 298.15 K (Hartree): -435.745686
Enthalpy at 298.15 K (Hartree): -435.744742
Free energy at 298.15 K (Hartree): -435.787643
Heat capacity at 298.15 K (cal/mol K): 28.033
Atomization energy at 0 K (kcal/mol): -1310.2218492571
Atomization energy at 298.15 K (kcal/mol): -1316.543374923
Atomization enthalpy at 298.15 K (kcal/mol): -1323.65493442
Atomization free energy at 298.15 K (kcal/mol): -1223.797544723