Molecule SMILES: C#CC(=NO)C#CC=O
Rotational constants A, B, C (GHz): 2.37416, 0.90884, 0.65724
Dipole moment mu (Debye): 3.1008
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.1006
HOMO-LUMO gap (Hartree): 0.1559
Electronic spatial extent r2 (Bohr^2): 1554.2181
Zero-point vibrational energy (Hartree): 0.073455
Internal energy at 0 K (Hartree): -435.374715
Internal energy at 298.15 K (Hartree): -435.365378
Enthalpy at 298.15 K (Hartree): -435.364434
Free energy at 298.15 K (Hartree): -435.410598
Heat capacity at 298.15 K (cal/mol K): 31.394
Atomization energy at 0 K (kcal/mol): -1305.372459705
Atomization energy at 298.15 K (kcal/mol): -1310.1798061541
Atomization enthalpy at 298.15 K (kcal/mol): -1316.697742137
Atomization free energy at 298.15 K (kcal/mol): -1224.868702586