Molecule SMILES: CC(C)(C)C1OC1C#C
Rotational constants A, B, C (GHz): 2.56979, 1.21819, 1.05831
Dipole moment mu (Debye): 1.6535
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1258.7512
Zero-point vibrational energy (Hartree): 0.178509
Internal energy at 0 K (Hartree): -387.040962
Internal energy at 298.15 K (Hartree): -387.030666
Enthalpy at 298.15 K (Hartree): -387.029722
Free energy at 298.15 K (Hartree): -387.07591
Heat capacity at 298.15 K (cal/mol K): 38.819
Atomization energy at 0 K (kcal/mol): -2007.357992879
Atomization energy at 298.15 K (kcal/mol): -2019.5617879111
Atomization enthalpy at 298.15 K (kcal/mol): -2031.416687939
Atomization free energy at 298.15 K (kcal/mol): -1866.6623174621