Molecule SMILES: COC(C)(CO)C#C
Rotational constants A, B, C (GHz): 2.49591, 1.74086, 1.43886
Dipole moment mu (Debye): 1.8264
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 979.3692
Zero-point vibrational energy (Hartree): 0.149929
Internal energy at 0 K (Hartree): -384.890881
Internal energy at 298.15 K (Hartree): -384.88118
Enthalpy at 298.15 K (Hartree): -384.880236
Free energy at 298.15 K (Hartree): -384.924838
Heat capacity at 298.15 K (cal/mol K): 35.106
Atomization energy at 0 K (kcal/mol): -1680.695632749
Atomization energy at 298.15 K (kcal/mol): -1690.605882386
Atomization enthalpy at 298.15 K (kcal/mol): -1700.682421908
Atomization free energy at 298.15 K (kcal/mol): -1561.6201524181