Molecule SMILES: C#CC(=O)COC=O
Rotational constants A, B, C (GHz): 7.3584, 1.01222, 0.92199
Dipole moment mu (Debye): 6.0333
Isotropic polarizability alpha (Bohr^3): 59.8
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0824
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1152.8232
Zero-point vibrational energy (Hartree): 0.080299
Internal energy at 0 K (Hartree): -418.464859
Internal energy at 298.15 K (Hartree): -418.456674
Enthalpy at 298.15 K (Hartree): -418.455729
Free energy at 298.15 K (Hartree): -418.498405
Heat capacity at 298.15 K (cal/mol K): 27.406
Atomization energy at 0 K (kcal/mol): -1277.7150005301
Atomization energy at 298.15 K (kcal/mol): -1283.244609838
Atomization enthalpy at 298.15 K (kcal/mol): -1289.762545821
Atomization free energy at 298.15 K (kcal/mol): -1198.238475644