Molecule SMILES: CC#CCC(C)C(C)=O
Rotational constants A, B, C (GHz): 4.05351, 0.65672, 0.62138
Dipole moment mu (Debye): 2.7209
Isotropic polarizability alpha (Bohr^3): 88.55
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1884.8309
Zero-point vibrational energy (Hartree): 0.17826
Internal energy at 0 K (Hartree): -387.098552
Internal energy at 298.15 K (Hartree): -387.086974
Enthalpy at 298.15 K (Hartree): -387.08603
Free energy at 298.15 K (Hartree): -387.137456
Heat capacity at 298.15 K (cal/mol K): 39.253
Atomization energy at 0 K (kcal/mol): -2043.496236189
Atomization energy at 298.15 K (kcal/mol): -2054.8955646831
Atomization enthalpy at 298.15 K (kcal/mol): -2066.750464711
Atomization free energy at 298.15 K (kcal/mol): -1905.2829863761