Molecule SMILES: CCCC(C#C)C(C)=O
Rotational constants A, B, C (GHz): 2.13819, 1.04598, 0.78842
Dipole moment mu (Debye): 2.1492
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1545.4244
Zero-point vibrational energy (Hartree): 0.178206
Internal energy at 0 K (Hartree): -387.086076
Internal energy at 298.15 K (Hartree): -387.074942
Enthalpy at 298.15 K (Hartree): -387.073998
Free energy at 298.15 K (Hartree): -387.123228
Heat capacity at 298.15 K (cal/mol K): 39.219
Atomization energy at 0 K (kcal/mol): -2035.6674339051
Atomization energy at 298.15 K (kcal/mol): -2047.3453763951
Atomization enthalpy at 298.15 K (kcal/mol): -2059.200276423
Atomization free energy at 298.15 K (kcal/mol): -1896.3547883241