Molecule SMILES: CC#CCC(=O)CCO
Rotational constants A, B, C (GHz): 7.22372, 0.52257, 0.49322
Dipole moment mu (Debye): 0.8435
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 2198.3734
Zero-point vibrational energy (Hartree): 0.154703
Internal energy at 0 K (Hartree): -423.015891
Internal energy at 298.15 K (Hartree): -423.004425
Enthalpy at 298.15 K (Hartree): -423.003481
Free energy at 298.15 K (Hartree): -423.056969
Heat capacity at 298.15 K (cal/mol K): 37.509
Atomization energy at 0 K (kcal/mol): -1855.2924818911
Atomization energy at 298.15 K (kcal/mol): -1864.9843583961
Atomization enthalpy at 298.15 K (kcal/mol): -1875.6532664141
Atomization free energy at 298.15 K (kcal/mol): -1731.558374744