Molecule SMILES: CC(=O)CCOCC#C
Rotational constants A, B, C (GHz): 6.71731, 0.52501, 0.49288
Dipole moment mu (Debye): 1.4536
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 2159.2119
Zero-point vibrational energy (Hartree): 0.154138
Internal energy at 0 K (Hartree): -422.999262
Internal energy at 298.15 K (Hartree): -422.988322
Enthalpy at 298.15 K (Hartree): -422.987378
Free energy at 298.15 K (Hartree): -423.037453
Heat capacity at 298.15 K (cal/mol K): 36.914
Atomization energy at 0 K (kcal/mol): -1844.85763473
Atomization energy at 298.15 K (kcal/mol): -1854.8795809691
Atomization enthalpy at 298.15 K (kcal/mol): -1865.548488987
Atomization free energy at 298.15 K (kcal/mol): -1719.3119091001