Molecule SMILES: CC(C)(CCO)C#C
Rotational constants A, B, C (GHz): 3.21913, 1.14357, 1.04508
Dipole moment mu (Debye): 1.8358
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1224.7203
Zero-point vibrational energy (Hartree): 0.173647
Internal energy at 0 K (Hartree): -348.969245
Internal energy at 298.15 K (Hartree): -348.959093
Enthalpy at 298.15 K (Hartree): -348.958149
Free energy at 298.15 K (Hartree): -349.003926
Heat capacity at 298.15 K (cal/mol K): 37.019
Atomization energy at 0 K (kcal/mol): -1866.2029808741
Atomization energy at 298.15 K (kcal/mol): -1877.6079569491
Atomization enthalpy at 298.15 K (kcal/mol): -1888.870488481
Atomization free energy at 298.15 K (kcal/mol): -1734.466878959