Molecule SMILES: OC(C#N)C(=O)C#C
Rotational constants A, B, C (GHz): 2.6687, 1.90534, 1.22401
Dipole moment mu (Debye): 3.8418
Isotropic polarizability alpha (Bohr^3): 58.51
HOMO energy (Hartree): -0.3092
LUMO energy (Hartree): -0.0998
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 915.5091
Zero-point vibrational energy (Hartree): 0.069211
Internal energy at 0 K (Hartree): -397.373812
Internal energy at 298.15 K (Hartree): -397.365818
Enthalpy at 298.15 K (Hartree): -397.364874
Free energy at 298.15 K (Hartree): -397.406736
Heat capacity at 298.15 K (cal/mol K): 27.508
Atomization energy at 0 K (kcal/mol): -1208.653870026
Atomization energy at 298.15 K (kcal/mol): -1213.414780809
Atomization enthalpy at 298.15 K (kcal/mol): -1219.340348296
Atomization free energy at 298.15 K (kcal/mol): -1135.4204321811