Molecule SMILES: C(C#CC(=O)C=O)C#N
Rotational constants A, B, C (GHz): 3.21253, 0.77147, 0.62447
Dipole moment mu (Debye): 3.1419
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.1193
HOMO-LUMO gap (Hartree): 0.1535
Electronic spatial extent r2 (Bohr^2): 1622.2813
Zero-point vibrational energy (Hartree): 0.074395
Internal energy at 0 K (Hartree): -435.472751
Internal energy at 298.15 K (Hartree): -435.463549
Enthalpy at 298.15 K (Hartree): -435.462605
Free energy at 298.15 K (Hartree): -435.50967
Heat capacity at 298.15 K (cal/mol K): 29.697
Atomization energy at 0 K (kcal/mol): -1366.8909320291
Atomization energy at 298.15 K (kcal/mol): -1371.782992193
Atomization enthalpy at 298.15 K (kcal/mol): -1378.300928176
Atomization free energy at 298.15 K (kcal/mol): -1287.0372742341