Molecule SMILES: COC(C=O)C#CC=O
Rotational constants A, B, C (GHz): 3.03556, 0.72875, 0.60578
Dipole moment mu (Debye): 3.8882
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0807
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1745.5612
Zero-point vibrational energy (Hartree): 0.107492
Internal energy at 0 K (Hartree): -457.719963
Internal energy at 298.15 K (Hartree): -457.709627
Enthalpy at 298.15 K (Hartree): -457.708682
Free energy at 298.15 K (Hartree): -457.757728
Heat capacity at 298.15 K (cal/mol K): 32.977
Atomization energy at 0 K (kcal/mol): -1533.6043856041
Atomization energy at 298.15 K (kcal/mol): -1540.450508794
Atomization enthalpy at 298.15 K (kcal/mol): -1548.746805283
Atomization free energy at 298.15 K (kcal/mol): -1434.277241012