Molecule SMILES: CC(C)(CCC#C)O
Rotational constants A, B, C (GHz): 4.21704, 0.97188, 0.94805
Dipole moment mu (Debye): 1.372
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1318.2961
Zero-point vibrational energy (Hartree): 0.173102
Internal energy at 0 K (Hartree): -348.98173
Internal energy at 298.15 K (Hartree): -348.971715
Enthalpy at 298.15 K (Hartree): -348.970771
Free energy at 298.15 K (Hartree): -349.016183
Heat capacity at 298.15 K (cal/mol K): 37.13
Atomization energy at 0 K (kcal/mol): -1874.0374307391
Atomization energy at 298.15 K (kcal/mol): -1885.5283755471
Atomization enthalpy at 298.15 K (kcal/mol): -1896.790907079
Atomization free energy at 298.15 K (kcal/mol): -1742.158256772