Molecule SMILES: CCC#CC(C)(O)CC
Rotational constants A, B, C (GHz): 2.96644, 0.71267, 0.65965
Dipole moment mu (Debye): 1.7794
Isotropic polarizability alpha (Bohr^3): 92
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1880.7384
Zero-point vibrational energy (Hartree): 0.202
Internal energy at 0 K (Hartree): -388.277454
Internal energy at 298.15 K (Hartree): -388.265674
Enthalpy at 298.15 K (Hartree): -388.26473
Free energy at 298.15 K (Hartree): -388.315469
Heat capacity at 298.15 K (cal/mol K): 42.046
Atomization energy at 0 K (kcal/mol): -2155.416231393
Atomization energy at 298.15 K (kcal/mol): -2168.4659085571
Atomization enthalpy at 298.15 K (kcal/mol): -2181.506800595
Atomization free energy at 298.15 K (kcal/mol): -2003.2741643071