Molecule SMILES: CCC(C)C(O)C#CC
Rotational constants A, B, C (GHz): 3.05968, 0.75342, 0.64501
Dipole moment mu (Debye): 1.8663
Isotropic polarizability alpha (Bohr^3): 91.59
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1841.347
Zero-point vibrational energy (Hartree): 0.202069
Internal energy at 0 K (Hartree): -388.274341
Internal energy at 298.15 K (Hartree): -388.262374
Enthalpy at 298.15 K (Hartree): -388.26143
Free energy at 298.15 K (Hartree): -388.313099
Heat capacity at 298.15 K (cal/mol K): 41.705
Atomization energy at 0 K (kcal/mol): -2153.462795876
Atomization energy at 298.15 K (kcal/mol): -2166.3951288571
Atomization enthalpy at 298.15 K (kcal/mol): -2179.436020895
Atomization free energy at 298.15 K (kcal/mol): -2001.7869679771