Molecule SMILES: CC(C)C(O)(CO)C#C
Rotational constants A, B, C (GHz): 1.71827, 1.46804, 1.18855
Dipole moment mu (Debye): 1.9535
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1224.8655
Zero-point vibrational energy (Hartree): 0.17851
Internal energy at 0 K (Hartree): -424.191444
Internal energy at 298.15 K (Hartree): -424.180507
Enthalpy at 298.15 K (Hartree): -424.179563
Free energy at 298.15 K (Hartree): -424.22684
Heat capacity at 298.15 K (cal/mol K): 40.791
Atomization energy at 0 K (kcal/mol): -1965.1109494541
Atomization energy at 298.15 K (kcal/mol): -1976.911883708
Atomization enthalpy at 298.15 K (kcal/mol): -1988.766783736
Atomization free energy at 298.15 K (kcal/mol): -1824.440374397