Molecule SMILES: CC(C)(C=O)OCC#C
Rotational constants A, B, C (GHz): 3.50999, 0.8179, 0.77895
Dipole moment mu (Debye): 2.4429
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1519.6698
Zero-point vibrational energy (Hartree): 0.153234
Internal energy at 0 K (Hartree): -422.989156
Internal energy at 298.15 K (Hartree): -422.978219
Enthalpy at 298.15 K (Hartree): -422.977275
Free energy at 298.15 K (Hartree): -423.028508
Heat capacity at 298.15 K (cal/mol K): 38.093
Atomization energy at 0 K (kcal/mol): -1838.5160287761
Atomization energy at 298.15 K (kcal/mol): -1848.5398575421
Atomization enthalpy at 298.15 K (kcal/mol): -1859.20876556
Atomization free energy at 298.15 K (kcal/mol): -1713.698841095