Molecule SMILES: OC(C=O)C#CCC#C
Rotational constants A, B, C (GHz): 3.30839, 0.69769, 0.60459
Dipole moment mu (Debye): 2.3409
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1759.2405
Zero-point vibrational energy (Hartree): 0.108338
Internal energy at 0 K (Hartree): -420.558232
Internal energy at 298.15 K (Hartree): -420.548352
Enthalpy at 298.15 K (Hartree): -420.547408
Free energy at 298.15 K (Hartree): -420.595493
Heat capacity at 298.15 K (cal/mol K): 33.913
Atomization energy at 0 K (kcal/mol): -1568.792580288
Atomization energy at 298.15 K (kcal/mol): -1575.925475091
Atomization enthalpy at 298.15 K (kcal/mol): -1584.222399089
Atomization free energy at 298.15 K (kcal/mol): -1469.405194832