Molecule SMILES: CCC(C)C#CC(C)O
Rotational constants A, B, C (GHz): 3.54195, 0.59307, 0.5591
Dipole moment mu (Debye): 1.8133
Isotropic polarizability alpha (Bohr^3): 92.49
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 2124.2898
Zero-point vibrational energy (Hartree): 0.202511
Internal energy at 0 K (Hartree): -388.273343
Internal energy at 298.15 K (Hartree): -388.261561
Enthalpy at 298.15 K (Hartree): -388.260617
Free energy at 298.15 K (Hartree): -388.312461
Heat capacity at 298.15 K (cal/mol K): 41.488
Atomization energy at 0 K (kcal/mol): -2152.8365418941
Atomization energy at 298.15 K (kcal/mol): -2165.8849640401
Atomization enthalpy at 298.15 K (kcal/mol): -2178.925856078
Atomization free energy at 298.15 K (kcal/mol): -2001.3866172351