Molecule SMILES: CC(O)C#CCCC#C
Rotational constants A, B, C (GHz): 6.32269, 0.48048, 0.45984
Dipole moment mu (Debye): 1.3599
Isotropic polarizability alpha (Bohr^3): 88.62
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 2337.2748
Zero-point vibrational energy (Hartree): 0.155507
Internal energy at 0 K (Hartree): -385.829898
Internal energy at 298.15 K (Hartree): -385.81892
Enthalpy at 298.15 K (Hartree): -385.817976
Free energy at 298.15 K (Hartree): -385.868438
Heat capacity at 298.15 K (cal/mol K): 38.219
Atomization energy at 0 K (kcal/mol): -1875.2560532171
Atomization energy at 298.15 K (kcal/mol): -1885.254781623
Atomization enthalpy at 298.15 K (kcal/mol): -1895.923689641
Atomization free energy at 298.15 K (kcal/mol): -1750.1853519