Molecule SMILES: CC(C)CC1OC1C#C
Rotational constants A, B, C (GHz): 3.04233, 0.87863, 0.74125
Dipole moment mu (Debye): 1.5742
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1590.0875
Zero-point vibrational energy (Hartree): 0.17922
Internal energy at 0 K (Hartree): -387.042602
Internal energy at 298.15 K (Hartree): -387.032304
Enthalpy at 298.15 K (Hartree): -387.03136
Free energy at 298.15 K (Hartree): -387.078574
Heat capacity at 298.15 K (cal/mol K): 37.723
Atomization energy at 0 K (kcal/mol): -2008.387107639
Atomization energy at 298.15 K (kcal/mol): -2020.5896476531
Atomization enthalpy at 298.15 K (kcal/mol): -2032.444547681
Atomization free energy at 298.15 K (kcal/mol): -1868.3340014381