Molecule SMILES: CCC(CC#C)C(C)=O
Rotational constants A, B, C (GHz): 2.1462, 1.05319, 0.84478
Dipole moment mu (Debye): 2.2282
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1471.4133
Zero-point vibrational energy (Hartree): 0.178345
Internal energy at 0 K (Hartree): -387.086172
Internal energy at 298.15 K (Hartree): -387.075091
Enthalpy at 298.15 K (Hartree): -387.074147
Free energy at 298.15 K (Hartree): -387.123981
Heat capacity at 298.15 K (cal/mol K): 39.106
Atomization energy at 0 K (kcal/mol): -2035.727674769
Atomization energy at 298.15 K (kcal/mol): -2047.4388752361
Atomization enthalpy at 298.15 K (kcal/mol): -2059.293775264
Atomization free energy at 298.15 K (kcal/mol): -1896.8273026011