Molecule SMILES: CC(CO)(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.31008, 1.29343, 1.04177
Dipole moment mu (Debye): 2.4856
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1220.6306
Zero-point vibrational energy (Hartree): 0.156267
Internal energy at 0 K (Hartree): -422.962019
Internal energy at 298.15 K (Hartree): -422.952178
Enthalpy at 298.15 K (Hartree): -422.951234
Free energy at 298.15 K (Hartree): -422.996504
Heat capacity at 298.15 K (cal/mol K): 36.566
Atomization energy at 0 K (kcal/mol): -1821.4873170431
Atomization energy at 298.15 K (kcal/mol): -1832.198895673
Atomization enthalpy at 298.15 K (kcal/mol): -1842.867803691
Atomization free energy at 298.15 K (kcal/mol): -1693.616043059