Molecule SMILES: C#CC(=O)COCC=O
Rotational constants A, B, C (GHz): 6.66408, 0.58509, 0.5415
Dipole moment mu (Debye): 4.4225
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0675
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1883.836
Zero-point vibrational energy (Hartree): 0.106887
Internal energy at 0 K (Hartree): -457.723353
Internal energy at 298.15 K (Hartree): -457.713312
Enthalpy at 298.15 K (Hartree): -457.712368
Free energy at 298.15 K (Hartree): -457.760425
Heat capacity at 298.15 K (cal/mol K): 32.907
Atomization energy at 0 K (kcal/mol): -1535.7316411141
Atomization energy at 298.15 K (kcal/mol): -1542.762879459
Atomization enthalpy at 298.15 K (kcal/mol): -1551.0598034571
Atomization free energy at 298.15 K (kcal/mol): -1435.969632785