Molecule SMILES: C#CC(=O)OCC=O
Rotational constants A, B, C (GHz): 6.7758, 1.0362, 0.97092
Dipole moment mu (Debye): 3.5961
Isotropic polarizability alpha (Bohr^3): 59.34
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1126.2412
Zero-point vibrational energy (Hartree): 0.080109
Internal energy at 0 K (Hartree): -418.466455
Internal energy at 298.15 K (Hartree): -418.458264
Enthalpy at 298.15 K (Hartree): -418.45732
Free energy at 298.15 K (Hartree): -418.500238
Heat capacity at 298.15 K (cal/mol K): 27.415
Atomization energy at 0 K (kcal/mol): -1278.7165048941
Atomization energy at 298.15 K (kcal/mol): -1284.242349148
Atomization enthalpy at 298.15 K (kcal/mol): -1290.76091264
Atomization free energy at 298.15 K (kcal/mol): -1199.388699641