Molecule SMILES: COC(C)(C)C(O)C#C
Rotational constants A, B, C (GHz): 2.14226, 1.34838, 1.03262
Dipole moment mu (Debye): 1.6323
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1267.1979
Zero-point vibrational energy (Hartree): 0.17722
Internal energy at 0 K (Hartree): -424.178891
Internal energy at 298.15 K (Hartree): -424.167572
Enthalpy at 298.15 K (Hartree): -424.166627
Free energy at 298.15 K (Hartree): -424.214915
Heat capacity at 298.15 K (cal/mol K): 41.183
Atomization energy at 0 K (kcal/mol): -1957.2338289771
Atomization energy at 298.15 K (kcal/mol): -1968.795054793
Atomization enthalpy at 298.15 K (kcal/mol): -1980.649327312
Atomization free energy at 298.15 K (kcal/mol): -1816.9573295721