Molecule SMILES: CC(O)CCCCC#C
Rotational constants A, B, C (GHz): 5.83364, 0.46989, 0.45041
Dipole moment mu (Debye): 1.4679
Isotropic polarizability alpha (Bohr^3): 89.33
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 2425.4065
Zero-point vibrational energy (Hartree): 0.202341
Internal energy at 0 K (Hartree): -388.266889
Internal energy at 298.15 K (Hartree): -388.255491
Enthalpy at 298.15 K (Hartree): -388.254547
Free energy at 298.15 K (Hartree): -388.304407
Heat capacity at 298.15 K (cal/mol K): 40.909
Atomization energy at 0 K (kcal/mol): -2148.786598808
Atomization energy at 298.15 K (kcal/mol): -2162.07598441
Atomization enthalpy at 298.15 K (kcal/mol): -2175.116876448
Atomization free energy at 298.15 K (kcal/mol): -1996.332659749