Molecule SMILES: CC(C)(C(=O)C#C)OC
Rotational constants A, B, C (GHz): 2.1293, 1.41554, 1.05004
Dipole moment mu (Debye): 2.6486
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1226.0849
Zero-point vibrational energy (Hartree): 0.153831
Internal energy at 0 K (Hartree): -422.994952
Internal energy at 298.15 K (Hartree): -422.984126
Enthalpy at 298.15 K (Hartree): -422.983182
Free energy at 298.15 K (Hartree): -423.032152
Heat capacity at 298.15 K (cal/mol K): 38.395
Atomization energy at 0 K (kcal/mol): -1842.1530709401
Atomization energy at 298.15 K (kcal/mol): -1852.246553205
Atomization enthalpy at 298.15 K (kcal/mol): -1862.915461223
Atomization free energy at 298.15 K (kcal/mol): -1715.9854838911