Molecule SMILES: CC(C)(O)C(CO)C#C
Rotational constants A, B, C (GHz): 1.80411, 1.54464, 1.03431
Dipole moment mu (Debye): 2.9571
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1249.0999
Zero-point vibrational energy (Hartree): 0.178606
Internal energy at 0 K (Hartree): -424.193824
Internal energy at 298.15 K (Hartree): -424.183039
Enthalpy at 298.15 K (Hartree): -424.182095
Free energy at 298.15 K (Hartree): -424.228893
Heat capacity at 298.15 K (cal/mol K): 40.721
Atomization energy at 0 K (kcal/mol): -1966.6044208741
Atomization energy at 298.15 K (kcal/mol): -1978.500736496
Atomization enthalpy at 298.15 K (kcal/mol): -1990.355636524
Atomization free energy at 298.15 K (kcal/mol): -1825.7286503741