Molecule SMILES: CC(O)(C#C)C1(C)CO1
Rotational constants A, B, C (GHz): 2.14674, 1.60001, 1.22302
Dipole moment mu (Debye): 1.5621
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1111.9945
Zero-point vibrational energy (Hartree): 0.154588
Internal energy at 0 K (Hartree): -422.969426
Internal energy at 298.15 K (Hartree): -422.959289
Enthalpy at 298.15 K (Hartree): -422.958345
Free energy at 298.15 K (Hartree): -423.003895
Heat capacity at 298.15 K (cal/mol K): 38.136
Atomization energy at 0 K (kcal/mol): -1826.1352762061
Atomization energy at 298.15 K (kcal/mol): -1836.661112172
Atomization enthalpy at 298.15 K (kcal/mol): -1847.33002019
Atomization free energy at 298.15 K (kcal/mol): -1698.253962078