Molecule SMILES: COC(C#C)C#CC=O
Rotational constants A, B, C (GHz): 2.30156, 0.86623, 0.64871
Dipole moment mu (Debye): 2.6743
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1642.4993
Zero-point vibrational energy (Hartree): 0.107867
Internal energy at 0 K (Hartree): -420.538795
Internal energy at 298.15 K (Hartree): -420.528655
Enthalpy at 298.15 K (Hartree): -420.527711
Free energy at 298.15 K (Hartree): -420.575495
Heat capacity at 298.15 K (cal/mol K): 33.793
Atomization energy at 0 K (kcal/mol): -1556.5956878551
Atomization energy at 298.15 K (kcal/mol): -1563.5654303181
Atomization enthalpy at 298.15 K (kcal/mol): -1571.862354316
Atomization free energy at 298.15 K (kcal/mol): -1456.85626985