Molecule SMILES: COC(C)CCC#CC
Rotational constants A, B, C (GHz): 4.15429, 0.54948, 0.50376
Dipole moment mu (Debye): 1.1389
Isotropic polarizability alpha (Bohr^3): 92.78
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 2265.1224
Zero-point vibrational energy (Hartree): 0.201941
Internal energy at 0 K (Hartree): -388.26802
Internal energy at 298.15 K (Hartree): -388.256032
Enthalpy at 298.15 K (Hartree): -388.255088
Free energy at 298.15 K (Hartree): -388.307952
Heat capacity at 298.15 K (cal/mol K): 40.66
Atomization energy at 0 K (kcal/mol): -2149.496311487
Atomization energy at 298.15 K (kcal/mol): -2162.4154667791
Atomization enthalpy at 298.15 K (kcal/mol): -2175.456358817
Atomization free energy at 298.15 K (kcal/mol): -1998.5571791541