Molecule SMILES: CC(=O)CC(C)(O)C#C
Rotational constants A, B, C (GHz): 2.29682, 1.18985, 1.07242
Dipole moment mu (Debye): 3.5412
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1267.8325
Zero-point vibrational energy (Hartree): 0.154356
Internal energy at 0 K (Hartree): -423.018484
Internal energy at 298.15 K (Hartree): -423.008066
Enthalpy at 298.15 K (Hartree): -423.007121
Free energy at 298.15 K (Hartree): -423.05406
Heat capacity at 298.15 K (cal/mol K): 38.178
Atomization energy at 0 K (kcal/mol): -1856.9196127281
Atomization energy at 298.15 K (kcal/mol): -1867.269118665
Atomization enthalpy at 298.15 K (kcal/mol): -1877.937399174
Atomization free energy at 298.15 K (kcal/mol): -1729.732951063