Molecule SMILES: C#CC(C=O)(C=O)C#N
Rotational constants A, B, C (GHz): 1.66716, 1.56997, 1.3413
Dipole moment mu (Debye): 4.6978
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): -0.0775
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1053.3731
Zero-point vibrational energy (Hartree): 0.072423
Internal energy at 0 K (Hartree): -435.454603
Internal energy at 298.15 K (Hartree): -435.445231
Enthalpy at 298.15 K (Hartree): -435.444286
Free energy at 298.15 K (Hartree): -435.489649
Heat capacity at 298.15 K (cal/mol K): 31.3
Atomization energy at 0 K (kcal/mol): -1355.5028986971
Atomization energy at 298.15 K (kcal/mol): -1360.288282331
Atomization enthalpy at 298.15 K (kcal/mol): -1366.805590805
Atomization free energy at 298.15 K (kcal/mol): -1274.473916545