Molecule SMILES: CC(CC1(C)CO1)C#C
Rotational constants A, B, C (GHz): 2.41653, 1.13082, 0.97781
Dipole moment mu (Debye): 2.1545
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1347.087
Zero-point vibrational energy (Hartree): 0.178965
Internal energy at 0 K (Hartree): -387.043404
Internal energy at 298.15 K (Hartree): -387.033088
Enthalpy at 298.15 K (Hartree): -387.032143
Free energy at 298.15 K (Hartree): -387.078865
Heat capacity at 298.15 K (cal/mol K): 38.183
Atomization energy at 0 K (kcal/mol): -2008.8903698571
Atomization energy at 298.15 K (kcal/mol): -2021.0816147091
Atomization enthalpy at 298.15 K (kcal/mol): -2032.935887228
Atomization free energy at 298.15 K (kcal/mol): -1868.5166065571