Molecule SMILES: CC(CO)C(C=O)C#C
Rotational constants A, B, C (GHz): 2.03109, 1.18509, 0.7875
Dipole moment mu (Debye): 3.0189
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1423.6621
Zero-point vibrational energy (Hartree): 0.154687
Internal energy at 0 K (Hartree): -422.994079
Internal energy at 298.15 K (Hartree): -422.983248
Enthalpy at 298.15 K (Hartree): -422.982304
Free energy at 298.15 K (Hartree): -423.030752
Heat capacity at 298.15 K (cal/mol K): 37.87
Atomization energy at 0 K (kcal/mol): -1841.6052555831
Atomization energy at 298.15 K (kcal/mol): -1851.695600303
Atomization enthalpy at 298.15 K (kcal/mol): -1862.364508321
Atomization free energy at 298.15 K (kcal/mol): -1715.106971291