Molecule SMILES: CC(OCC#C)C(C)=O
Rotational constants A, B, C (GHz): 3.23591, 0.85256, 0.7005
Dipole moment mu (Debye): 2.3797
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1582.6643
Zero-point vibrational energy (Hartree): 0.15377
Internal energy at 0 K (Hartree): -422.999467
Internal energy at 298.15 K (Hartree): -422.988624
Enthalpy at 298.15 K (Hartree): -422.98768
Free energy at 298.15 K (Hartree): -423.036896
Heat capacity at 298.15 K (cal/mol K): 37.636
Atomization energy at 0 K (kcal/mol): -1844.9862740751
Atomization energy at 298.15 K (kcal/mol): -1855.0690886871
Atomization enthalpy at 298.15 K (kcal/mol): -1865.737996705
Atomization free energy at 298.15 K (kcal/mol): -1718.962386587