Molecule SMILES: CCC(C)(O)C#CC#C
Rotational constants A, B, C (GHz): 3.70638, 0.71079, 0.68098
Dipole moment mu (Debye): 1.0889
Isotropic polarizability alpha (Bohr^3): 94.83
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1723.539
Zero-point vibrational energy (Hartree): 0.154945
Internal energy at 0 K (Hartree): -385.842129
Internal energy at 298.15 K (Hartree): -385.831404
Enthalpy at 298.15 K (Hartree): -385.830459
Free energy at 298.15 K (Hartree): -385.877714
Heat capacity at 298.15 K (cal/mol K): 39.317
Atomization energy at 0 K (kcal/mol): -1882.9311157961
Atomization energy at 298.15 K (kcal/mol): -1893.0886039791
Atomization enthalpy at 298.15 K (kcal/mol): -1903.756884488
Atomization free energy at 298.15 K (kcal/mol): -1756.0061253841