Molecule SMILES: C#CC#CCC(=O)CO
Rotational constants A, B, C (GHz): 7.14342, 0.55755, 0.52503
Dipole moment mu (Debye): 4.23
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1979.1892
Zero-point vibrational energy (Hartree): 0.107906
Internal energy at 0 K (Hartree): -420.572517
Internal energy at 298.15 K (Hartree): -420.562426
Enthalpy at 298.15 K (Hartree): -420.561482
Free energy at 298.15 K (Hartree): -420.60901
Heat capacity at 298.15 K (cal/mol K): 34.613
Atomization energy at 0 K (kcal/mol): -1577.7565463531
Atomization energy at 298.15 K (kcal/mol): -1584.7570367571
Atomization enthalpy at 298.15 K (kcal/mol): -1593.053960755
Atomization free energy at 298.15 K (kcal/mol): -1477.887233985