Molecule SMILES: CC(C)(CO)C(=O)C#C
Rotational constants A, B, C (GHz): 2.88123, 1.11182, 0.97618
Dipole moment mu (Debye): 1.4665
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1270.5565
Zero-point vibrational energy (Hartree): 0.154608
Internal energy at 0 K (Hartree): -423.003765
Internal energy at 298.15 K (Hartree): -422.992982
Enthalpy at 298.15 K (Hartree): -422.992037
Free energy at 298.15 K (Hartree): -423.039437
Heat capacity at 298.15 K (cal/mol K): 38.689
Atomization energy at 0 K (kcal/mol): -1847.6833077571
Atomization energy at 298.15 K (kcal/mol): -1857.803772909
Atomization enthalpy at 298.15 K (kcal/mol): -1868.472053418
Atomization free energy at 298.15 K (kcal/mol): -1720.5568869561