Molecule SMILES: COC(C)C(O)C#C
Rotational constants A, B, C (GHz): 2.65424, 1.56712, 1.21608
Dipole moment mu (Debye): 2.4103
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1069.9997
Zero-point vibrational energy (Hartree): 0.150141
Internal energy at 0 K (Hartree): -384.891229
Internal energy at 298.15 K (Hartree): -384.881474
Enthalpy at 298.15 K (Hartree): -384.88053
Free energy at 298.15 K (Hartree): -384.925799
Heat capacity at 298.15 K (cal/mol K): 34.662
Atomization energy at 0 K (kcal/mol): -1680.9140058811
Atomization energy at 298.15 K (kcal/mol): -1690.7903700321
Atomization enthalpy at 298.15 K (kcal/mol): -1700.866909554
Atomization free energy at 298.15 K (kcal/mol): -1562.2231885671