Molecule SMILES: CC(CO)C(C#C)C#C
Rotational constants A, B, C (GHz): 2.09112, 1.20829, 0.80506
Dipole moment mu (Debye): 1.375
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1409.6786
Zero-point vibrational energy (Hartree): 0.154784
Internal energy at 0 K (Hartree): -385.812434
Internal energy at 298.15 K (Hartree): -385.80168
Enthalpy at 298.15 K (Hartree): -385.800736
Free energy at 298.15 K (Hartree): -385.848208
Heat capacity at 298.15 K (cal/mol K): 39
Atomization energy at 0 K (kcal/mol): -1864.297236041
Atomization energy at 298.15 K (kcal/mol): -1874.436526463
Atomization enthalpy at 298.15 K (kcal/mol): -1885.105434481
Atomization free energy at 298.15 K (kcal/mol): -1737.49084483