Molecule SMILES: CC#CC(C=O)C=O
Rotational constants A, B, C (GHz): 2.93034, 1.15089, 0.86151
Dipole moment mu (Debye): 4.3152
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1285.0404
Zero-point vibrational energy (Hartree): 0.102537
Internal energy at 0 K (Hartree): -382.526311
Internal energy at 298.15 K (Hartree): -382.516806
Enthalpy at 298.15 K (Hartree): -382.515862
Free energy at 298.15 K (Hartree): -382.563809
Heat capacity at 298.15 K (cal/mol K): 30.074
Atomization energy at 0 K (kcal/mol): -1452.6099164471
Atomization energy at 298.15 K (kcal/mol): -1459.088946872
Atomization enthalpy at 298.15 K (kcal/mol): -1466.7935023741
Atomization free energy at 298.15 K (kcal/mol): -1362.498369029