Molecule SMILES: O=CC#CC(C=O)C#N
Rotational constants A, B, C (GHz): 2.5127, 0.81702, 0.65343
Dipole moment mu (Debye): 2.0605
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2912
LUMO energy (Hartree): -0.0927
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1587.4892
Zero-point vibrational energy (Hartree): 0.073775
Internal energy at 0 K (Hartree): -435.463272
Internal energy at 298.15 K (Hartree): -435.453798
Enthalpy at 298.15 K (Hartree): -435.452854
Free energy at 298.15 K (Hartree): -435.500907
Heat capacity at 298.15 K (cal/mol K): 29.961
Atomization energy at 0 K (kcal/mol): -1360.9427742181
Atomization energy at 298.15 K (kcal/mol): -1365.664151934
Atomization enthalpy at 298.15 K (kcal/mol): -1372.182087917
Atomization free energy at 298.15 K (kcal/mol): -1281.5384128671