Molecule SMILES: C#CCC(=O)CCCO
Rotational constants A, B, C (GHz): 7.32933, 0.53374, 0.50424
Dipole moment mu (Debye): 3.9885
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 2104.0172
Zero-point vibrational energy (Hartree): 0.154671
Internal energy at 0 K (Hartree): -423.003432
Internal energy at 298.15 K (Hartree): -422.992486
Enthalpy at 298.15 K (Hartree): -422.991542
Free energy at 298.15 K (Hartree): -423.041649
Heat capacity at 298.15 K (cal/mol K): 37.367
Atomization energy at 0 K (kcal/mol): -1847.47434726
Atomization energy at 298.15 K (kcal/mol): -1857.492528445
Atomization enthalpy at 298.15 K (kcal/mol): -1868.161436463
Atomization free energy at 298.15 K (kcal/mol): -1721.9449368641