Molecule SMILES: C#CC(=O)CCC=O
Rotational constants A, B, C (GHz): 6.05064, 0.84937, 0.76355
Dipole moment mu (Debye): 3.5531
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1376.7242
Zero-point vibrational energy (Hartree): 0.102946
Internal energy at 0 K (Hartree): -382.526813
Internal energy at 298.15 K (Hartree): -382.517962
Enthalpy at 298.15 K (Hartree): -382.517017
Free energy at 298.15 K (Hartree): -382.561906
Heat capacity at 298.15 K (cal/mol K): 29.527
Atomization energy at 0 K (kcal/mol): -1452.9249259651
Atomization energy at 298.15 K (kcal/mol): -1459.814347276
Atomization enthalpy at 298.15 K (kcal/mol): -1467.518275269
Atomization free energy at 298.15 K (kcal/mol): -1361.3042194021