Molecule SMILES: CC(CCO)(C=O)C#C
Rotational constants A, B, C (GHz): 2.2124, 1.05573, 0.93882
Dipole moment mu (Debye): 2.1187
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1360.8644
Zero-point vibrational energy (Hartree): 0.154873
Internal energy at 0 K (Hartree): -422.993562
Internal energy at 298.15 K (Hartree): -422.982858
Enthalpy at 298.15 K (Hartree): -422.981913
Free energy at 298.15 K (Hartree): -423.029467
Heat capacity at 298.15 K (cal/mol K): 38.134
Atomization energy at 0 K (kcal/mol): -1841.2808334301
Atomization energy at 298.15 K (kcal/mol): -1851.4508717931
Atomization enthalpy at 298.15 K (kcal/mol): -1862.1191523021
Atomization free energy at 298.15 K (kcal/mol): -1714.300622226