Molecule SMILES: CC(C)(CC#C)CO
Rotational constants A, B, C (GHz): 4.26383, 1.13292, 1.12426
Dipole moment mu (Debye): 1.7133
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1153.0022
Zero-point vibrational energy (Hartree): 0.173352
Internal energy at 0 K (Hartree): -348.974099
Internal energy at 298.15 K (Hartree): -348.964042
Enthalpy at 298.15 K (Hartree): -348.963098
Free energy at 298.15 K (Hartree): -349.008208
Heat capacity at 298.15 K (cal/mol K): 37.04
Atomization energy at 0 K (kcal/mol): -1869.2489095601
Atomization energy at 298.15 K (kcal/mol): -1880.7134989901
Atomization enthalpy at 298.15 K (kcal/mol): -1891.976030522
Atomization free energy at 298.15 K (kcal/mol): -1737.1538724971