Molecule SMILES: CC(C)C1(CC#C)CO1
Rotational constants A, B, C (GHz): 2.34321, 1.28601, 0.97258
Dipole moment mu (Debye): 1.2522
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1293.3946
Zero-point vibrational energy (Hartree): 0.179121
Internal energy at 0 K (Hartree): -387.041942
Internal energy at 298.15 K (Hartree): -387.031726
Enthalpy at 298.15 K (Hartree): -387.030782
Free energy at 298.15 K (Hartree): -387.077224
Heat capacity at 298.15 K (cal/mol K): 38.134
Atomization energy at 0 K (kcal/mol): -2007.9729516991
Atomization energy at 298.15 K (kcal/mol): -2020.2269474511
Atomization enthalpy at 298.15 K (kcal/mol): -2032.081847479
Atomization free energy at 298.15 K (kcal/mol): -1867.4868642881