Molecule SMILES: CC(C)C(=O)CC#C
Rotational constants A, B, C (GHz): 4.58859, 1.07237, 0.99567
Dipole moment mu (Debye): 2.7063
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1234.8787
Zero-point vibrational energy (Hartree): 0.149748
Internal energy at 0 K (Hartree): -347.795044
Internal energy at 298.15 K (Hartree): -347.785312
Enthalpy at 298.15 K (Hartree): -347.784368
Free energy at 298.15 K (Hartree): -347.830221
Heat capacity at 298.15 K (cal/mol K): 34.294
Atomization energy at 0 K (kcal/mol): -1757.2329054791
Atomization energy at 298.15 K (kcal/mol): -1767.124329846
Atomization enthalpy at 298.15 K (kcal/mol): -1777.200869368
Atomization free energy at 298.15 K (kcal/mol): -1639.1790098