Molecule SMILES: CC(C)(CC1CO1)C#C
Rotational constants A, B, C (GHz): 3.12559, 0.93963, 0.89948
Dipole moment mu (Debye): 1.5217
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1411.8477
Zero-point vibrational energy (Hartree): 0.179134
Internal energy at 0 K (Hartree): -387.038044
Internal energy at 298.15 K (Hartree): -387.027784
Enthalpy at 298.15 K (Hartree): -387.02684
Free energy at 298.15 K (Hartree): -387.073316
Heat capacity at 298.15 K (cal/mol K): 38.185
Atomization energy at 0 K (kcal/mol): -2005.5269216171
Atomization energy at 298.15 K (kcal/mol): -2017.7533069731
Atomization enthalpy at 298.15 K (kcal/mol): -2029.608207001
Atomization free energy at 298.15 K (kcal/mol): -1865.0345591161